technical

Activities 1984

Office of

Standard

Reference

Data

QC

100

.U56

#84-2986

1984

December 1 984

U S. DEPARTMENT OF COMMERCE

National Bureau of Standards

NBSIR 84-2986

echnical

Activities 1984

Office of

Standard

Reference

Data

Sherman P. Fivozinsky, Editor

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Office of Standard Reference Data

Gaithersburg, MD 20899

December 1 984

U.S. DEPARTMENT OF COMMERCE Malcolm Baldridge. Secretary

National Bureau of Standards, Ernest Ambler Director
ABSTRACT

The Office of Standard Reference Data is one of two program offices in the

National Measurement Laboratory, National Bureau of Standards. The Standard

Reference Data Program develops and disseminates databases of critically

evaluated physical, chemical, and materials properties of substances.

These databases are available through NBS and private publications, on magnetic tape, and from online retrieval systems.

The Office of Standard Reference Data is responsible for management and

coordination of the program. Work is carried out through a decentralized

network of data centers and projects referred to as the National Standard

Reference Data System (NSRDS) . This volume summarizes the activities of

the program for the year 1984.

Key words: chemical data: data compilation; evaluated data; materials

properties data; numerical database; physical data; standard

reference data; technical activities 1984
TABLE OF CONTENTS

Introduction 1 Program Structure 3 Physical Data 5 Chemical Data 8

Materials Properties Data 10

Computerization 15

Data Center and Project Reports 19

Data Centers 20

Projects 34

Publications in 1984 46

Publications Scheduled for 1985 50

APPENDICES

A. List of Acronyms and Abbreviations 53

B. OSRD Organization Chart 55

C. Staff of OSRD 56

D. Publications by OSRD Staff 58

E. Invited Talks and Presentations by OSRD Staff 59

F. Technical and Professional Committee

Participation and Leadership 61

G. Standard Reference Data Act (PL 90-396) 64

H. NSRDS Data Centers 66

I. NBS Organization Chart 71

J. NML Organization Chart 72
'
INTRODUCTION

The Office of Standard Reference Data is responsible for program

management and coordination of the National Standard Reference Data

System (NSRDS) . The major aim of the program is to provide critically

evaluated numerical data to the scientific and technical community in a convenient and accessible form. Certain secondary outputs, such as annotated bibliographies and procednres for computerized handling of data, are also made available. A second aim is to provide feedback into experimental programs to help raise the general standards of measurement. That is,

by communicating the experience gained in evaluating the world output of

data in the physical sciences, NSRDS helps to advance the level of

experimental techniques and improve the reliability of physical measurements

The formal existence of the NSRDS dates from 1963, when the Federal

Council for Science and Technology asked the National Bureau of Standards

to assume primary responsibility in the Federal Government for promoting

and coordinating the critical evaluation of numerical data in the physical

sciences. The program was conceived as a decentralized national effort,

with financial support coming from a variety of Government and private

sources, but with NBS responsible for the overall planning and coordination.

In 1968 the Congress provided a specific legislative mandate for the program

through passage of Public Law 90-396, the Standard Reference Data Act.*

This Act states the policy of the Congress to make reliable reference data

available to scientists, engineers, and the general public, and it encourages

cooperation among NBS, other Federal Agencies, and the private sector in

meeting this objective.

The technical scope of the program gives primary emphasis to welldefined physical and chemical properties of substances and systems which

are well characterized. Also included are materials of commerce (alloys,

ceramics, etc.) whose composition may vary only within clearly stated

ranges. Materials of uncertain or widely variable composition are not

included. Properties which depend upon arbitrarily defined characteristics

of the measurement technique are generally excluded. While these definitions leave many border-line cases, the overall intent is to concentrate

the effort on intrinsic properties that are clearly defined in terms of

accepted physical theory and substances whose composition and history are

so well known as to justify evaluation of the data. Biological properties

and data relating to large natural systems (e.g., the atmosphere, the

oceans) also fall outside the program.

The Office of Standard Reference Data monitors and coordinates the

work of the various data centers and specialized projects which collectively make up the NSRDS. These projects are located in the technical

divisions of NBS and in universities, industrial laboratories, and other

Government laboratories. Close association between data evaluation

projects and relevant experimental research programs helps provide the

critical judgment which is essential to assure the reliability of the final

output

*See Appendix G
The principal output of the program consists of compilations of

evaluated data and critical reviews of the status of data in particular

technical areas. Evaluation of data implies a careful examination, by an experienced specialist, of all published measurements of the quantity

in question, leading to the selection of a recommended value and statement concerning its accuracy or reliability. The techniques of evaluation

depend upon the data in question, but generally include an examination

of the method of measurement and the characterization of the materials,

a comparison with relevant data on other properties and materials, and

a check for consistency with theoretical relationships. Adequate

documentation is provided for the selection of recommended values and

accuracy estimates.

Evaluated data produced under the NSRDS program are disseminated

through the following mechanisms:

Journal of Physical and Chemical Reference Data - A quarterly

journal containing data compilations and critical data reviews,

published for the National Bureau of Standards by the American

Institute of Physics and the American Chemical Society.

NSRDS-NBS Series - A publication series distributed by the

Superintendent of Documents, U.S. Government Printing Office.

Appropriate publications of technical societies and commercial

publishers

Magnetic tapes, on-line networks, and other computer-based formats.

Response by OSRD and individual data centers to inquiries for

specific data.

2
PROGRAM STRUCTURE

Current activities in the Standard Reference Data program are carried

out in 25 data centers and approximately 30 short-term projects located in

the technical divisions of MBS and in academic and industrial laboratories.

Each of these activities undertakes the collection and evaluation of the

available data on a specified set of properties and substances. The activities are aggregated into three discipline-oriented program areas:

Phvsical Data - Includes data on atomic, molecular, and nuclear * properties, and spectral data utilized for chemical identification.

Chemical Data - Covers primarily kinetic, thermodynamic, and transport properties of substances important to the chemical and related

industries

Materials Properties Data - Includes structural, electrical, optical,

and mechanical properties of solid materials of broad interest.

Since comprehensive coverage of all properties and materials of importance in these three program areas is not feasible, the Office of Standard

Reference Data (OSRD) selects data sets of highest priority, based upon

the present and anticipated applications of the data. The current focus

in each area is described in the sections below.

In addition to its planning and coordinating role, OSRD is responsible

for dissemination of the results from the projects that it supports. The

principal means for dissemination is still hard-copy publications , although

computer-based distribution is becoming more important, as described below.

Response to specific inquiries for data directed to OSRD and the individual

data centers forms another dissemination mode.

The following tables summarize the published output of the program and

the distribution of this output:

Publications in 1984

Series Pages Published Titles Published

JPCRD , Vol . 13 1486 27

Data Compilations from

other publishers

2320 2

3
Publications in 1984 (cont.)

Series Pages Published

Titles Published

Other Publications in 250

NBS Series

2

Bibliographies and indexes 900 2 from other publishers

Totals 4956 33

Subscribers to JPCRD

Month/Year Number

9/1980

9/1981

9/1982

9/1983

9/1984

1234

1265

1234

1230

1186

Inquiries Received in OSRD

(Does not include inquiries received by data centers)

Year Number

1980

1981

1982

1983

1984*

787

657

613

1022

616

Sales of JPCRD Offprints and Supplements

Year Offprints Supplei

1980 5079 111

1981 4254 137

1982 3567 266

1983 3081 1666

1984* 2900 1300

* Projected to end of year

4
PHYSICAL DATA

S. P. Fivozinsky, Program Manager

The Physical Data Program was created this year as the result of a change in the technical management structure within OSRD. The old

programmatic areas, Energy and Environmental Data, and Industrial Process

Data, have been reorganized to reflect a disciplinary content rather than

application areas. As a result, the new Physical Data Program is concerned

with atomic, molecular, nuclear, and those spectral databases used heavily

in analytical chemical instrumentation.

The new Chemical Data Program emphasizes thermodynamics, thermophysical

properties, kinetics, and other data which is chemical in nature. That

Program will be described beginning on page 8.

Data centers and projects have been shifted to the control of different

Program Managers to reflect these changes. The following data centers are associated with the Physical Data Program:

* Atomic Collisions Cross Section Data Center (CBS, JILA)

* Atomic Energy Levels Data Center (CRR)

* Atomic Transition Probabilities Data Center (CRR)

* Fundamental Constants Data Center (CBS)

* Molecular Spectra Data Center (CCP)

* Photon and Charged Particle Data Center (CRR)

These data centers are long-term activities which develop, maintain, and

disseminate a major database in these areas. The Physical Data Program

also supports a number of short-term projects whose efforts lead to

specific one-time outputs. The following projects have been active during

this calendar year:

* Critical Compilation of Mass Spectral Data

* Compilation of Atomic Wavelengths below 2000 A

* K shell Ionization by Hydrogen and Helium Ions

* Digitization of the Coblentz Society Infrared Database

* Soft X-ray Interactions with Matter

* Medical Physics Data Book, 2nd edition

Through the combination of data centers and short term projects

the Physical Data Program addresses the most critical needs for databases

with a combination of NBS and other-agency funding. More detailed

descriptions of the data centers, the short-term projects, and their

current activities and future plans, are found later in this report.

While most outputs of the Program are in printed form, an increasing

number of computer-readable databases are being designed and disseminated.

5
In the future, internal operations, of data centers, evaluation techniques,

and dissemination will involve heavy utilization of modern computer

technology

Because of considerable increased pressure from user communities for

greater support of these programs and availability of evaluated atomic

and molecular data, a major effort will be made next year to develop new funding sources for this work and to draw increased attention to NBS as the primary national source for evaluated databases of atomic and molecular

data.

Highlights of Recent Activities

The Physical Data Program has been very active during the last year.

Two new projects have begun with a combination of NBS and other-agency

funding. The first will expand the Photon and Charged Particle Data

Center to carry out a pilot project to evaluate soft x-ray cross sections.

A quantitative knowledge of low energy x-ray interactions with matter has

many applications in understanding the effects of radiation on living tissue,

in material science and in microcircuitry.

The second new project will expand the activities of the Atomic Energy

Levels Data Center to include the compilation of wavelengths of atomic

transitions. These are used heavily in identification of the specific

atomic ions giving rise to a set of measured spectra. Initially the Data

Center will compile magnetic dipole transitions since they are the ones primarily observed by astronomers, and measured during diagnostics of

nuclear fusion plasmas.

The Atomic Energy Levels and Atomic Transition Probabilities Data

Centers are presently working on the development of a computer-readable

database. There has been considerable interest in the availability of

such a system expressed by the scientific community through, for example,

the NAS/NRC Committee on Line Spectra of the Elements, and members of the

NAS Board on Assessment for the National Bureau of Standards.

The Fundamental Constants Data Center will publish the latest "Least

Squares Adjustment of the Fundamental Constants." This effort represents

the primary source of information in the world on the values of the fundamental physical constants. The new set of recommended values will be

published as a CODATA Bulletin. The full details of the adjustment will

be submitted for separate publication during FY 1985.

This year the Atomic Collisions Cross Section Data Center at JILA

in Boulder, Colorado, will begin preparing a computerized database of

electron collision cross sections for atoms, ions, and molecules. These

data are important in modeling gas discharges and plasma systems such as those describing nuclear fusion processes and interstellar atmospheres.

6
The Molecular Spectra Data Center will be concentrating on a compilation of recommended rest frequencies of interstellar molecular transitions

in the microwave region, and an infrared spectral calibration atlas.

Microwave spectral data are the key to analyses of interstellar data coming

from radio-telescopes. The infrared data are used by NASA for determination

of chemical species in the stratosphere.

The Photon and Charged Particle Data Center has had a long and successful history of providing photon and electron interaction cross sections

for varied applications in medicine, health physics, and national defense.

This year the Center is releasing two computer-readable databases, EPSTAR,

providing electron and positron stopping power data for 285 materials, and

XGAM, an interactive system which calculates photon interaction cross sections on whatever substance the user inputs.

Other agency funded activities will lead this year to a major compilation of atomic wavelengths below 2000 A, a digitized database of reference

condensed-phase infrared spectra, and a compilation of K shell ionization

data. The Program continues to support the generation of new spectra

for the Mass Spectral Database, which is widely disseminated. Plans are underway to develop a specific interagency agreement for future development of this database and other important spectral substance-identifying

database systems.

7
CHEMICAL DATA

H. J. White, Jr. Program Manager

With the retirement of Dr. Gevantman, the program on industrial process

data was reorganized to become the program on chemical data. In the process,

the activities on thermodynamics and transport properties which composed the

program on industrial process data were augmented by centers and projects on chemical kinetics and molten salts.

These additions fit well with the previous program. The principal products

of the Ion Kinetics and Energetics Data Center include the chemical thermodynamic properties of gaseous ions and highly reactive molecular fragments which

complement and extend the data of the Chemical Thermodynamics Data Center. The

kinetics data of this center, the Chemical Kinetics Information Center and the

Radiation Chemistry Data Center complement the thermodynamics data. They can be used to obtain properties for transition-state species and are usually used

with thermodynamic data for stable species in solving a variety of kinetic

problems. The Molten Salt Data Center evaluates equilibrium and transport

property data for molten salt systems. These complement and extend the data on aqueous salt systems evaluated by the Aqueous Electrolyte Data Center.

The program in chemical data is configured to provide evaluated data for

a variety of thermodynamic, kinetic and transport properties. These include

the enthalpy changes and equilibrium constants for a wide range of chemical

reactions, the equations of state and thermodynamic properties of fluids, the

kinetics of homogeneous reactions in fluid systems, and the viscosity, thermal

conductivity and electrical conductivity of a large number of systems.

A number of major new products have appeared or are about to appear this

year. One of them is Heat Capacities and Entropies of Organic Compounds in

the Condensed Phase by E. S. Domalski, W. H. Evans and E. D. Hearing. This is

Supplement No. 1 of Volume 13 of the Journal of Physical and Chemical Reference

Data and contains data on approximately 1400 organic compounds. Another is the

NBS/NRC Steam Tables by L. Haar, J. S. Gallagher and G. S. Kell which was

published by Hemisphere Press. The formulation presented in this book provides

an accurate representation of the data for the thermodynamic properties of water

and steam from the triple point to 1000°C and for pressures up to, at least,

10k bars. It was accepted as the Provisional IAPS Formulation 1982 for the

Thermodynamic Properties of Ordinary Water Substance for Scientific and General

Use by the International Association for the Properties of Steam and forms the

basis of the IAPS Formulation 1984 for the Thermodynamic Properties of Ordinary

Water Substance for Scientific and General Use which is the current IAPS-accepted

formulation.

In keeping with the emphasis on automation, two automated products have been

prepared. One is a tape containing the NBS Chemical Thermodynamics Data Base.

This tape contains software which will lead the user to properties for any of

the 14000 items listed in a simple and quick way. The data base was published

as a Supplement to the Journal of Physical and Chemical Reference Data in 1982.
The other is a searchable tape of the first 198 compounds in the DIPPR Data

Compilation. This compilation, which will contain 1000 or more compounds

when it is completed, is being produced at Penn State University with support

from about 40 industrial organizations and NBS through the Design Institute

for Physical Properties Data of the American Institute of Chemical Engineers

(AIChE). The compilation will be published by AIChE; the interactive tape

form was prepared with the support of NBS and will be marketed through OSRD.

It is expected to become available before the end of 1984. Addition of this

tape will bring the number of tape products available from this program to 5.

Another publication, which is in draft form, is the "CODATA Thermodynamic

Tables. Tentative Selections for Some Compounds of Calcium and Related

Mixtures (A Prototype Set of Tables)." These have been produced by the CODATA

Task Group on Chemical Thermodynamic Tables and represent a departure from

previous tables for several reasons. First, they have been produced by a decentralized international group but are internally consistent thermodynamically.

Second, they can be added to and updated without destroying the internal consistency. Finally, they represent a draft of what the CODATA Task Group hopes

will become an internationally accepted format for chemical thermodynamic tables.

They are being sent out for review and comment. If the Prototype Tables meet with

basic acceptance in the thermodynamic community, the Task Group intends to use

them and as the basis for a comprehensive consistent set of internationally

accepted chemical thermodynamic tables.

9
MATERIALS PROPERTIES DATA

J. R. Rumble, Jr., Program Manager

The past year has been a challenging one for the Materials Properties

Data Program. Highlights include major compilations of evaluated data,

cooperative agreements on joint data activities with technical societies,

and new data evaluation activities. The program has five components as shown in Table 1. In each area, projects are underway and new activities

are planned, depending on funding.

Table 1

OSRD Materials Properties Data Program

Structure and Characterization

Physical Properties

Phase Equilibria

Performance Properties

Corrosion

Mechanical Properties

The work is accomplished in a variety of ways. Four ongoing data

centers exist: Crystal Data, Alloy Phase Diagrams, Phase Diagrams for

Ceramists, and Corrosion. Each of these has cooperative agreements linking

its activities to major outside technical groups (Table 2) „ This ensures

that the data center work addresses the needs of the U.S. research and

technical communities. Projects are often jointly funded and, in some cases, substantial amounts of industrial support have been raised for these

programs

Table 2

Major NBS-Outside Data Agreements

American Society for Metals

American Ceramic Society

International Centre for Diffraction

Data-JCPDS

Society of Plastics Engineers

National Association of Corrosion

Engineers

(Alloy Phase Diagrams)

(Phase Diagrams for Ceramists)

(Crystal Data)

(Polymeric Blend Phase Diagrams)

(Corrosion Data)

10
The Materials Properties Data program has a number of short-term

evaluation projects that address specific data needs within the framework

given in Table 3. These are done both inside and outside NBS. Often these

represent pilot projects within new programs to demonstrate feasibility and

types of output, to serve as models for larger efforts, and to get the programs going.

Table 3

OSRD Materials Properties Data Program

Structure and Characterization

Crystallography

HBS Crystal Data Center

JCPDS - ICDD

Cambridge Crystallographic Data Centre

Cation-Nitrogen Distance (U. 111. - Chicago)

Surfaces

ESCA Data Project - Surfax (CA)

Ion Sputtering - NBS

Physical Properties

Optical

Refractive Index - CINDAS (Purdue)

Molecular Weight of Polymers - NBS

Phase Equilibria

Alloys

NBS Alloy Phase Diagram Data Center

NBS/ASM Phase Diagram Program

Fe, Al, Ti - NBS

V, Nb - Ames

Cr - U. Alabama

Cu - Carnegie-Mellon

Rare Earths - Iowa State

Alkalis - Montreal

Actinides - LASL

Ceramics

NBS Phase Diagrams for Ceramists Data Center

Thermochemistry

Thermochemistry of Alloy and Elements - CINDAS (Purdue)

Corrosion

NBS Corrosion Data Center

NBS/NACE Corrosion Data Program

Stainless Steels in Aqueous Chlorides - Georgia Tech

Mechanical Properties

Fracture Toughness - NBS

Fatigue - John Deere and SAE

Creep Rupture - Metal Properties Council

Data Standardization - General Electric
Finally, a major part of the program is to help user groups define

their evaluated data needs, set up programs to address them, and find

necessary support. In the past year several such efforts have taken place,

especially in the area of mechanical properties data.

Let us touch on the highlights within each component; new areas of

activity will also be pointed out.

Structure and Characterization

The structure and characterization of solid materials are extremely

important. The identification of unknown substances has always been a major

use of evaluated data. The NBS Crystal Data Center has developed powerful

techniques for rapidly identifying crystalline substances. Computer-readable

databases supporting this work are being distributed, and it is hoped that

they will be integrated into diffractometers soon. The NBS Data Center

interaction with the International Centre for Diffraction Data-JCPDS

(ICDD-JCPDS) continues. This past year the ICDD-JCPDS has had a research

associate at the NBS center working on software to be used with the NBS

Crystal Data Identification File. That software is now complete and ready

to be distributed.

Surfaces as well as bulk materials have received a great deal of

attention. Over the last 20 years, a number of techniques involving electron and photon spectroscopies have been developed to characterize surfaces,

and the data generated are in need of evaluation. One project on ESCA data

is underway, but many more are needed. During the last year, OSRD, working

with the Surface Science Division in the Center for Chemical Physics, established a project on ion sputtering.

Physical Properties

A project evaluating optical data (refractive index) was completed

this year by CINDAS. In addition, the first phase has been completed for

a project on evaluating molecular weight data for polymers.

Phase Equilibria

NBS, through the Center for Materials Science (CMS) and OSRD, has three

major programs for evaluating phase data for alloys, ceramics, and polymeric

blends. These major programs are well integrated into the user communities,

and significant progress was achieved in all three this year.

The Alloy Phase Diagram Center is the focal point of the NBS/American

Society for Metals (ASM) joint program to evaluate all alloy phase diagrams.

Over the last year, the Alloy Center has continued to exert vigorous technical leadership. The Bulletin of Alloy Phase Diagrams published over 50 new diagrams, and work on prototype databases continued. OSRD supports

the program in two major ways: direct support of the data center and support

of individual evaluation projects (see Table 3).

12
The Phase Diagrams for Ceramists Data Center has been implementing

their agreement with the American Ceramics Society (ACerS) for a joint

program on evaluated data. ACerS has begun fund-raising efforts, and NBS

data center has established vigorous programs in database graphics and

thermodynamic modeling. In addition, new systems such as molten salts are receiving attention.

Phase data for polymeric blends are important in developing new and

improved polymers. NBS and the Society of Plastics Engineers (SPE) are holding a workshop this fall on this subject which will help provide guidance

for this work.

Performance Properties

Corrosion

The National Association of Corrosion Engineers (NACE) and NBS are now

beginning projects under a cooperative agreement which will provide the technical community with evaluated corrosion data. The Metallurgy Division (CMS)

and OSRD have established the NBS Corrosion Data Center to act as the technical focal point of this program. Several pilot projects have been started

in both kinetic and thermodynamic areas. A major corrosion data workshop is

planned for spring 1985.

Mechanical Properties

OSRD has been working closely with outside groups to address a variety

of problems related to mechanical properties data. In particular, the Metal

Properties Council (MPC) has developed a major effort to provide computerized

access to materials property data. The Office has interacted strongly with

this project and has developed a four-pronged effort involving data evaluation,

data standardization, database creation, and user workshops.

The evaluation of mechanical properties data until now has been concentrated in areas of high technology such as nuclear power generation and

aerospace. This past year, OSRD started several evaluation projects, working

with groups such as SAE, MPC, and ASME.

Computer access to mechanical properties data will cause new problems

with respect to standardization of data generation and reporting. Data on computers can quickly lose their pedigree, be combined incorrectly with

inappropriate data, and misused in other ways. A recent OSRD study is being

sent ASTM to spur rethinking present standards in this area.

The IIP-C materials property data network will involve linking together

many databases on a variety of properties created by interested parties.

For such a system to be useful, more databases must be created from the

now existing published compilations. MPC and OSRD will work together to

persuade publishers, societies, and other groups to begin building the needed

databases more intensely.

13
A key ingredient to success in this type of project is strong user

input from the beginning. To this end, NBS and MPC have set up a series of user workshops addressing the needs in several application areas. The workshops outline detailed needs and will help pave the way for industrial

acceptance and support of the system. In 1984, two workshops were held,

the first for the ground vehicle industry and the second for the nuclear

power industry.

Summary

Inherent in all the above activity is the need for increased resources.

At present, OSRD has stretched its existing resources extremely thin. The

industrial community has turned to OSRD for leadership, which OSRD is working

to provide. A major effort thus will be mounted to attract from NBS and

other government agencies the attention these activities deserve and to turn

that attention into direct support.

14
COMPUTERIZATION

B. B. Molino, Group Leader

The major commitment by the Office of Standard Reference Data to

automate the internal operations of its data centers and to develop

numerical databases for dissemination has continued throughout the past

year. Progress has been made in many areas, as summarized below.

Computing Facilities

We are pleased to announce that after six years of effort, the Bureau

has been successful in awarding a contract to upgrade its central computer

facilities. Next March installation will begin on a Control Data Corporation Cyber 205 with a Cyber 855 front end and a high-speed network

connecting the two. By this time next year, we anticipate this supercomputer being used by OSRD staff and by the data centers in all aspects

of their automation efforts.

The OSRD Hewlett Packard 1000 computer facility has been enhanced

with a printer capable of producing camera-ready copy and with a 404

megabyte disc drive. In addition, it is now connected to the NBS net.

We are coordinating our efforts with the individuals using the HP 1000

in the Center for Chemical Physics and are increasing our library of

available software, both purchased and developed in-house. OSRD as well

as the CCP machines will be upgraded shortly to give three times the

processing power and better turn-around to the users.

The office now has both an Apple and an IBM PC microcomputer. In

addition to being used for administrative purposes, these machines will

be available for experimentation concerning the distribution of Standard

Reference Data for personal computers. Finally, we are now making use of our first word processor and expect to receive others shortly to automate

our secretarial staff.

Publication Procedures

Conversion to the Bedford Composition System for computer typesetting of our publications is complete. We have already realized a reduction in the

amount of processing required in this office as well as a reduced turnaround time and anticipate even greater efficiency when the specific

manuals we are developing for use by the data centers are complete.

15
Numerical Database Activity

The six NBS Standard Reference Databases presently available

(listed in Table I) have generated considerable interest and a substantial

number of leases. We have recently revised our pricing policy by reducing

the annual lease fee for distributors, thus attracting on-line vendors

to make the databases available at an acceptable price to traditional user

groups in industry, universities, and Government.

Table I

NBS STANDARD REFERENCE DATABASE On-line Availability

1 . NBS/NIH/EPA/MSDC Mass Spectral

Data Base

CIS, Questel

2. NBS Chemical Thermodynamics

Data Base (NBS Tech Note 270)

CIS

3. NBS Crystal Data Identification

File

CIS, CISTI

4. NBS Thermophysical Properties of

Hydrocarbon Mixtures (TRAPP)

5. Thermophysical Properties of Helium

6. Interactive Fortran Program to

Calculate Thermophysical Properties

of Six Fluids

One highlight was when we demonstrated these databases and their

associated interactive software at the Ninth International CODATA Conference in June. From a terminal in Jerusalem, Israel, we communicated

via ISRANET and TYMNET, through the Intelligent Gateway at Lawrence

Livermore National Laboratory, to our own OSRD computer facility. Interest

was high, and we have had requests to experimentally access our system,

software, and databases.

We anticipate quite a few additions to this NBS Standard Reference

Database Series in the near future. Among them will be the JANAF Tables

and interactive programs to calculate the Steam Tables (as published in

Haar, Gallagher, and Kell).

16
Database Activities

Individual data centers continue to make great progress in their

database efforts. Ongoing projects in this area are summarized in Table II.

Table II

OSRD Activities in Numerical Data Bases

Crystal Data

NBS Crystal Data Identification File

NBS Master Crystal Data File (with Cambridge, Bonn, Ottawa)

Chemical Thermodynamics

Inorganic Compounds - NBS

Organic Compounds - Texas A&M

Temperature-dependent Inorganic (JANAF) - Dow Chemical

Phase Diagrams

Alloy (with ASM)

Ceramics (with ACerS)

Atomic Spectra

Energy Levels

Transition Probabilities

Kinetics of Chemical Reactions

Combustion Reactions

Atmospheric Reactions

Photo- initiated (Fast)

Properties of Fluid Mixtures

Hydrocarbons

Polar Molecules

Helium

Collision Cross-Sections

Electrons

Photons and Charged Particles

17
Several other major database activities deserve mention. The first

is a cooperative bibliographic database project undertaken by OSRD and

the data centers in the Center for Chemical Physics. Key individuals in

both areas are coordinating efforts to design and standardize a minimum

set of data elements. Programmers are cooperating in implementing the

various aspects required to create the entire system, including screen routines for input and updating, and report generators. It is our goal

to apply this system to other bibliographic files, and we have already

helped other data centers link auxiliary files, when required.

Another major commitment now underway is the automation of the numeric

files for the Atomic Energy Levels Data Center and the Atomic Transition

Probabilities Data Center. The specification and design stage of a com- puterized database system of atomic spectroscopic data is now underway,

including the description of data elements and their relationships, the

formulation of user queries and output formats, the design of the file

structure, and the development of mathematical algorithms for checking

input data validity.

Reference Center Automation

All of our automated files of reference center holdings and JPCRD

articles, including property and materials terms, have been transferred

to the HP, and the file structure modified accordingly. This will greatly

facilitate the preparation of indexes and publication lists and allow for

greater ease in computer typesetting these products. In addition, there

is now greater potential for on-line searching of these files. Future

automation projects are being considered, such as more in-depth indexing.

Outside Interactions

OSRD continues to interact extensively with outside groups who wish

to build numeric databases, and staff members take initiative in leading

these efforts. Examples of cooperative efforts include working with The

Metal Properties Council, with DOE in building a Materials Database System,

with AIChE on the DIPPR project, and with such international groups as CODATA and IUPAC. These activities continue to be very fruitful.

18
DATA CENTER AND PROJECT REPORTS

The following pages provide brief descriptions of the scope and

activities of each of the continuing data centers and short-term projects

within which the data evaluation and compilation work is carried out. The

data centers are listed in alphabetical order by name. The short-term

projects are categorized by the OSRD program area under which they are managed.

19
DATA CENTERS

ALLOY PHASE DIAGRAM DATA CENTER

Kirit Bhansali, Director

Center for Materials Science, NBS

The Alloy Phase Diagram Center collects, evaluates, and

distributes phase stability data for metal alloy systems and is the

technical coordinator for the NBS-ASM Alloy Phase Diagram Program.

The Center is responsible for the technical content and editing of

the Bulletin of Alloy Phase Diagrams , a joint publication with the

American Society for Metals. The Bulletin, now a bimonthly publication,

has rapidly become the prime source of evaluated phase diagrams.

Computer graphics software for phase diagrams has been developed and is

used to help produce the Bulletin, as well as for input of data to the

database

A vigorous evaluation program for titanium systems, with support

by ONR, is now well into its fourth year, and more than 44 titanium

binary systems have been evaluated. Evaluation of aluminum systems has

begun, supported in part by DARPA. In addition, work on iron systems

supported in part by DOE is now in its second year, and five systems

have been evaluated. During this evaluation effort, thermodynamic

optimization programs have been enhanced and interfaced with the

graphics software.

Work for designing and creating a database of phase information

and ancillary data is underway. This is being done in close cooperation

with the ASM. Two ASM Research Associates are working in the Center for

development of a prototype database.

AQUEOUS ELECTROLYTE DATA CENTER

David Smith-Magowan , Manager

Center for Chemical Physics, NBS

The Center provides the chemical process and related industries

with critically evaluated data on the thermodynamic properties of

aqueous electrolyte solutions including activity and osmotic

coefficients, excess and partial molar enthalpy, heat capacity and

volume of solution, solubilities, EMF and equilibrium constants for

reactions in solution. It also provides techniques for correlation and

estimation of such properties and information services.

The Center is closely coordinated with the Chemical Thermodynamics

Data Center, using its bibliographic resources and providing it with

evaluated data on aqueous systems as needed. These centers share a computer facility.

A database of activity and osmotic coefficients and excess Gibbs

energies has been compiled for approximately 400 aqueous binary

20
electrolyte solutions. The base contains coefficients for fitting

equations for each electrolyte solution which can be used to calculate

activity and osmotic coefficients at a selected molality. It is planned

that thermal data will be added to this database, to permit calculation

of activities at higher temperatures.

An extended Pitzer equation has been applied to the correlation of

the data for 110 electrolyte solutions. All of these activities apply

to 25°C.

Procedures have been developed to calculate the excess, apparent

molar and partial molar properties of aqueous solutions which associate,

hydrolyze or hydrate. Excess Gibbs energy, excess enthalpy and heat

capacities can be calculated. These procedures are expected to provide a necessary base for extending the interpolative and predictive

capabilities of the Center to higher temperatures, mixtures, and

complexing ions.

A series of bibliographies on aqueous solutions of CO 2 , H 2S,

H 2SOH, NH 3

, CuCI 2 , H

3 PO 4 , ZnCI 2 » the "sour water" system and general

sources of thermodynamic data have been prepared for DIPPR.

A study has been started analyzing the thermodynamics of the Krebs

cycle, utilizing data on enzyme-catalyzed equilibria in solutions.

Network analysis techniques developed by CTDC are being applied to

calculate correlated values of Gibbs energies of formation for

approximately 30 substrates that participate in the Krebs cycle.

A detailed analysis has been made of the thermodynamic data on vapor-liquid equilibria and ionization equilibria in the S02 ~water

system. The result is improved thermodynamic parameters applicable over

the temperature range 0 to 100 °C.

ATOMIC COLLISION CROSS SECTION DATA CENTER

Jean W. Gallagher, Director

Center for Basic Standards, NBS

The Center's aim is to compile, evaluate, and disseminate data

concerning electron and photon collisions with atoms, simple molecules,

ions, and low energy heavy particle collisions. Emphasis is given to

electron-collisional excitation and ionization, heavy-particle energy

transfer, photoionization, photodetachment, and photofragmentation.

In the past year the Center has collaborated with a number of

visiting scientists and JILA staff members to produce evaluated data

publications. Articles on (1) collisional energy transfer rates and

lifetimes for diatomic halogens and ( 2 ) theoretical charge transfer

cross sections for non-hydrogenic atoms and ions appeared in this year's

issues of the Journal of Physical and Chemical Reference Data. An

update to the Multiphoton Bibliography for 1981-82 was completed.

Articles on proton impact ioniziation of gaseous targets and on charge

transfer for hydrogen and deuterium atoms and ions with metal vapors arc

21
nearing completion. An article on partial-channel photoionization of

molecules is in progress. Collision strengths for electron impact

excitation of ions are being compiled for a report on that subject which

will be particularly useful to the astrophysics community.

A database management system has been designed for the storage and

retrieval of the bibliographic and numerical data of interest to this

Center. The bibliographic data has been loaded, and loading of the

numerical data has begun.

ATOMIC ENERGY LEVELS DATA CENTER

W. C. Martin, Director

Center for Radiation Research, NBS

The Center compiles, evaluates and disseminates data on energy

levels and spectral lines of atoms and atomic ions. Reliable atomic

spectroscopic data are essential in such areas as plasma diagnostics,

laser physics and astronomy.

A major updating and extension of energy-levels compilations for

the 235 spectra of the iron-group elements K through Ni (A=19~28) was completed and submitted for publication as a supplement to the Journal

of Physical and Chemical Reference Data. An energy-levels compilation

for the 15 phosphorus spectra is almost complete. A supplement to the

Bibliography on Atomic Energy Levels and Spectra covering the period

July 1979 through December 1983 is in press.

Work on compilations of energy levels of phosphorus and sulfur

will continue as part of our project covering the Na-Ar row ( Z= 1 1—18)

Such work will be extended to the elements copper through molybdenum

(Z=29-42), beginning with molybdenum. Future efforts will also include

a compilation of forbidden spectral lines of interest for plasma physics

and astronomy; this work will be the first of a series of planned

compilations of atomic spectral lines (wavelengths and energy-level

identifications)

ATOMIC TRANSITION PROBABILITIES DATA CENTER

Wolfgang L. Wiese, Director

Center for Radiation Research, NBS

The Center's purpose is to compile, evaluate, and disseminate data

on atomic transition probabilities and lifetimes of excited levels of

atoms and atomic ions. Interpretation of fusion plasma diagnostic

techniques is highly dependent on the availability of these data.

Revision and updating of atomic-transition-probability data for

allowed lines in the elements scandium through nickel is nearly

complete, and work on evaluating data on forbidden transitions in these

elements is in progress. Critical reviews of Stark widths and shifts

in neutral and ionized atomic species were processed for automatic

22
typesetting and are in press. A computerized database of bibliographic

information on atomic energy levels, atomic transition probabilities,

and atomic line shapes and shifts was designed; much of the

implementation of input capability, as well as very limited retrieval

and output capability, was completed in collaboration with the staff of

OSRD.

Future plans call for completing the compilation of transition

probabilities for scandium through nickel, at which point the major

effort will be focused on the light elements hydrogen through neon, as well as selected heavy elements (such as Kr and Zr). It is also planned

to complete work on both input and output capability for the

bibliographic database system. Input of references on atomic transition

probabilities will be initiated. Long-range plans include the design

and development of a computerized database of critically evaluated data

on atomic spectroscopic quantities.

CINDAS (Center for Information and Numerical Data Analysis and

Synthesis

C. Y. Ho, Director

Purdue Unviersity

West Lafayette, Indiana

This is a large data center which receives support from a number

of sources. It compiles and evaluates data on transport properties,

heat capacities, thermal expansion, and optical, electronic, and

electrical properties for a wide range of substances. For OSRD, CINDAS

has been involved in the compilation and evaluation of data on thermal

conductivity and electrical resistivity of metals and alloys and the

thermal conductivity, viscosity, and heat capacities of fluids.

The present OSRD project involves evaluated thermochemical data

for alloys and elements.

CHEMICAL KINETICS DATA CENTER

J. T. Herron, Director

Center for Chemical Physics, NBS

The Data Center is concerned primarily with the evaluation of gas

phase chemical kinetic data. A compilation of evaluated data on 250

reactions involved in the oxidation of methane has been completed. Work

on the oxidation of methanol, which is an extension of the methane

system, is complete and being prepared for publication (about 90

evaluated reactions). Evaluation of data on halogen containing species

relevant to stratospheric chemistry was also completed.

Progress has been made on the development of a database manage sen*

system. Schemes for handling inorganic and organic nomenclature are place , the method for searching for chemical reactions complete, a r. test databases have been entered to the HP-1000 system.

23
In the coming year, the combustion database will be expanded to

include C

3 and some C 4 species, reaching a total of about 500 evaluated

chemical reactions. Extension to larger organic (non-aromatic) systems

will require the development of theoretical predictive models. Work on the stratospheric chemistry database will continue at a maintenance

level. The inclusion of both evaluated databases into a searchable

database system will be a major goal.

CHEMICAL THERMODYNAMICS DATA CENTER

David Garvin, Director

Center for Chemical Physics, NBS

The Center provides the chemical process and related industries

with critically evaluated thermodynamically consistent data which can be

used to establish the equilibrium constants and heats of reaction for

important chemical reactions. These critically evaluated data also are used in the design and interpretation of research in physics, chemistry,

biochemistry, geochemistry, environmental science, metallurgy and other

fields where chemical interactions are important. The Center provides

data describing the change in the chemical properties of substances as well as bibliographic reference services on thermochemistry. In

particular, the Center provides enthalpies and Gibbs energies of

formation, entropies, Cp in the standard state at 298.15 K and 1 bar,

and enthalpies of formation at 0 K for inorganic substances and simple

organic substances, and to a more limited extent transition properties,

and thermal functions. The publication "The NBS Tables of Chemical

Thermodynamic Properties" represents completion of a major activity of

the Center. It lists 26,000 data values pertinent to 14,000 substances.

The experience gained in this work is now being applied in an international cooperative program under the auspices of CODATA.

The Center is cooperating with four others to design an ongoing

system for evaluating thermodynamic data. Together they have produced a set of prototype tables. These tables covering a number of compounds of

calcium and some auxiliary substances serve three purposes. One, they

demonstrate the feasibility of producing chemical thermodynamic tables

through the cooperative activities of a number of data centers in

accordance with the system outlined in CODATA Bulletin No. 47, "A

Systematic Approach to the Preparation of Thermodynamic Tables." Two,

they provide a model for a new generation of tables. Three, preparation

of the tables has provided practical experience to those involved in the

preparation of tables using a decentralized highly-automated system.

Toward the end of 1984 these tables will be made available for review

and comment by the thermochemical community.

Each year the Center surveys the thermodynamic literature and

extracts pertinent data. These go into its master index of

thermodynamic measurement. This information is published annually as the Inorganic Section of the Bulletin of Chemical Thermodynamics.

The Center is making a major effort in the further development of

its techniques. A major purpose is full automation of the Center's

activities. This will promote internal efficiency and flexibility and
pave the way for easier, more effective cooperation with other data

projects. A standardized procedure has been established for entry of

bibliographic data into the system and preliminary versions exist for

reaction catalogs and for the extraction of data from experimental

papers

CORROSION DATA CENTER

G. M. Ugiansky, Director

Center for Materials Science, NBS

The Corrosion Data Center is the NBS component of a joint program

between the National Association of Corrosion Engineers (NACE) and NBS;

it is concerned with the collection, evaluation, and effective

dissemination of corrosion data. The central focus of the program is

the establishment of an evaluated corrosion database which can be easily

computer-accessed to provide the user with the required data in any of a number of possible graphical or tabular formats.

Several pilot projects have been initiated in the areas of kinetic

and thermodynamic corrosion data. In the kinetic area, the projects

include atmospheric corrosion of structural alloys, localized corrosion

of stainless steel and other alloys, and uniform corrosion of alloys in

aqueous and non-aqueous media. In the thermodynamic area, efforts have

been focused on the use of computers for the calculation and display of

stability diagrams of the electrochemical potential-pH type known as Pourbaix diagrams.

These pilot projects will be expanded and others will be added as the program continues to expand. The projects are planned in close

collaboration with the NACE Steering Committee on the NACE-NBS Corrosion

Data Program. A NACE Research Associate at NBS is developing dissemination methods for each project, and the NACE Committee is developing

funding from industry to support an enlarged corrosion data evaluation

effort which will involve experts throughout the corrosion community.

CRYSTAL DATA CENTER

A. D. Mighell, Director

Center for Materials Science, NBS

The Crystal Data Center is concerned with the collection,

evaluation, and dissemination of data on solid state materials. The

Center maintains a databaase which includes crystallographic and

chemical information on all types of substances with known unit cells.

The materials fall into the following categories: organics,

organometallics , metals, intermetallics , inorganics, and minerals. For

each substance, the data include the cell parameters, the space group,

compound name and formula, calculated density, critical comments, and

literature reference.

Using the database building program developed by the Center,

NBS*AIDS, the data for each compound are processed, evaluated, and put

25
into standard form. Derivative parameters are calculated such as the

reduced cell, empirical formula, and calculated density. All data are

kept in a computerized master database around which all data center

operations are based. For example, books and derivative computer files

are derived directly from the master database. The data have many

applications including identification and characterization of solid

state materials.

It is projected that within two years the Center will have data

on more than 100,000 compounds. To avoid duplication of effort in

database building and dissemination, the Center collaborates with

other data centers including the Cambridge Crystallographic Data Centre,

the JCPDS-International Centre for Diffraction Data, the Metals Data

Center, and the Inorganic Structural Data Center.

The combination of the Crystal Data File and its associated

software, NBS*LATTICE, constitutes a major new analytical and research

tool of use to every scientist who works with solid state materials.

Every effort will be made to bring this invaluable resource to the

scientific community including independent distribution, incorporation

into on-line systems such as CISTI , and integration into diffractometer

software

DIFFUSION IN METALS DATA CENTER

John Manning, Director

Center for Materials Science, NBS

The Diffusion in Metals Data Center is concerned with data on diffusion rates and mass transport in metals and their alloys.

The Center has recently completed a second volume of critically

evaluated data dealing with diffusion in copper alloy systems. This

work was done under a cooperative agreement with the International

Copper Research Association (INCRA) and is published as part of the

INCRA series on the Metallurgy of Copper. It will be a companion to an earlier volume concerned with a different group of copper alloys.

The data center has a collection of more than 25,000 documents

reporting data on diffusion. This large database is being entered onto

an on-line system, which will allow maintenance, updating, and retrieval

of the information as needed. Specialized bibliographies on selected

diffusion will be prepared as the data are entered into the system.

FLUID MIXTURES DATA CENTER

Neil A. Olien, Director

Center for Chemical Engineering, NBS

The Center is organized to compile and evaluate data on the

thermodynamic and transport properties of fluids and fluid mixtures.

These properties include formulations for the density and other

thermodynamic properties of pure fluids, the viscosity and thermal

conductivity of pure fluids, and the same properties for fluid mixtures.

26
The Center is also involved with the development of techniques to

predict transport properties of pure fluids from thermodynamic and

molecular data, to predict properties of mixtures from the properties of

pure fluids, and to interpolate and extrapolate data for properties over

a range of temperature, pressure, and — in the case of the mixtures —

mole fractions.

A second volume to "Thermophysical Properties of Fluids" has been

prepared. "Thermophysical Properties of Fluids II" covers the C-|-Ci|

aliphatic hydrocarbons. The two volumes cover eleven fluids.

A paper on the mixture methane/ethane which discusses both the

state-of-the-art of the data for mixtures and the correlation of their

properties in detail is in press. The discussions have impact on all

mixture data fitting problems.

Experimental PVT results on CO 2 /N 2 and methanol have been

reported. The latter will form a basis for a correlation.

Work is ongoing to document the equation of state and the

transport properties of the lower hydrocarbons C -j —

5

. A paper on propane is in review.

We have initiated an inhouse data center to note and document

papers on the properties of hydrocarbons and their mixtures.

FUNDAMENTAL CONSTANTS DATA CENTER

Barry N. Taylor, Director

Center for Basic Standards, NBS

The Center provides a centralized source of information on the

fundamental physical constants and on closely related precision

measurements. It participates in the periodic development under the

auspices of CODATA of sets of "best" or recommended values of the

fundamental physical constants by means of least-squares adjustments.

The self-consistent best values of the constants resulting from an adjustment are required for computational purposes and often are the

basis for other data compilations. The Center also publishes a quarterly preprint and reprint newsletter entitled "Preprints on Precision Measurement and Fundamental Constants" or PMFC; participates

in the organization of conferences relating to the precision

measurement-fundamental constants (PMFC) field; administers the NBS

Precision Measurement Grant program; and participates in the work of

various committees in the PMFC field.

The major activity of the Center during FY 84 involved working

towards the completion of the 1983 least-squares adjustment of the

constants. The set of best values resulting from this adjustment will

replace the now nearly obsolete set resulting from the 1973 adjustment.

The 1983 effort, like its 1973 predecessor, is being carried out by

B. N. Taylor in collaboration with E. R. Cohen and under the sponsorship

and guidance of the CODATA Task Group on Fundamental Constants. The- Task Group met in August 1984 to review the progress made to date by

27
Cohen and Taylor and to offer its suggestions regarding the new

adj ustment

The principal focus of the Center during FY 85 will be the

completion and publication of the 1983 least-squares adjustment. It is

expected that a CODATA Bulletin giving the new set of recommended values

will be published in early 1985 and that the lengthy paper giving the

details of the adjustment will be submitted for publication before the

end of the year

ION KINETICS AND ENERGETICS DATA CENTER

Sharon G. Lias, Director

Center for Chemical Physics, NBS

Since the publication in 1969 of NSRDS-NBS 26, "Ionization

Potentials, Appearance Potentials, and Heats of Formation of Gaseous

Positive Ions," the Ion Kinetics and Energetics Data Center has been

considered by the scientific public as the preeminent source of

authoritative evaluated data on the thermochemistry of ions in the gas

phase. The primary long range goals of the Data Center are to maintain

up-to-date archives of data on ionization potentials, appearance

potentials,- heats of formation of positive ions, ion-molecule

reaction-rate constants and equilibrium constants, and to publish

authoritative evaluations of those data.

Recent publications and publications in process include (1)

"Evaluated Gas Phase Basicities and Proton Affinities of Molecules;

Heats of Formation of Protonated Molecules" by Sharon G. Lias, Joel F. Liebman, and Rhoda D. Levin, Journal of Physical and Chemical Reference

Data, in presss, and (2) "Ion Thermochemistry" by S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, F. P. Lossing, and R. D. Levin (a

comprehensive and complete compilation of evaluated heats of formation

of more than 3000 positive and negative ions, now being prepared to be

published in the Journal of Physical and Chemical Reference Data).

Dr. J. E. Bartmess of the University of Tennessee has evaluated

the data on thermochemistry of negative ions for the forthcoming

publication on heats of formation of ions. He will permanently maintain

computer-searchable up-to-date archives of anion thermochemistry as an activity of our data center.

An evaluated compilation of thermochemical data on ion clusters

(R. G. Keesee and A. W. Castleman, Jr., "Thermochemical Data on Gas-Phase Ion-Molecule Association and Clustering Reactions," Journal of

Physical and Chemical Reference Data, in press) is being incorporated

into our data archives at the request of the auithors; the maintenance

and updating of this database will become a permanent activity of the

Data Center, in collaboration with Dr. Michael Mautner of the Chemical

Kinetics Division, CCP.

In addition to maintaining up-to-date archives on ion energetics

and issuing periodic updating supplements to these publications, future

plans include the initiation of work on an evaluated compilation of data

on ion-molecule rate constants and reaction cross sections.

28
JANAF THERMOCHEMICAL TABLES

Malcolm W. Chase, Jr., Director

Dow Chemical Company

Midland, Michigan

The JANAF Thermochemical Tables Center covers the thermodynamic

properties for the crystal, liquid, and ideal gas state over a wide

temperature range. Properties covered are heat capacity, entropy, Gibbs

energy function, enthalpy, enthalpy of formation, Gibbs energy of

formation, and the logarithm of the equilibrium constant for formation

of each compound from the elements in their standard reference states.

Published tabulations involve 35 elements and their compounds.

The 35 elements are H, Li, Be, B, C, N, 0, F, Na, Mg, A1 , Si, P, S, Cl,

K, Ca, Ti , V, Cr , Fe , Co, Cu, Br , Sr, Zr , Nb, Mo, I, Cs , Ba, Ta, W, Hg,

and Pb

A revised and updated comprehensive edition of the JANAF Tables is

being prepared for publication as a Supplement to the Journal of

Physical and Chemical Reference Data.

The JANAF Center is one of the five centers involved in the

preparation of the prototype CODATA Thermochemical Tables which are discussed in more detail under the Chemical Thermodynamic Data Center.

MOLECULAR SPECTRA DATA CENTER

Frank J. Lovas , Director

Center for Chemical Physics, NBS

The Center provides for the collection, evaluation, and

dissemination of molecular spectral frequencies and other molecular

constants. These are designed to aid in the analysis and identification

of compounds and to permit assignment of a wide range of molecular

properties. One phase of the Center's work emphasizes microwave spectra

of interstellar molecules.

A manuscript on "Recommended Rest Frequencies for Observed

Interstellar Molecular Transitions in the Microwave Region" is nearing

completion. The evaluation of microwave data for the "Microwave

Spectral Tables of Hydrocarbon Species" is nearly complete. Finally, an infrared spectral calibration atlas for the frequency range 500 to 720

cm

-1 is in progress and employs high resolution spectra of OCS, N 2 O and

C0 2

.

Next year the "Recommended Rest Frequency" paper will be

published. A manuscript on the spectra of hydrocarbons and on the

infrared spectral atlas will be prepared.

29
MOLTEN SALTS DATA CENTER

George J. Janz, Director

Rensselaer Polytechnic Institute

Troy, New York

The Center compiles, evaluates and disseminates data on thermophysical properties of molten salt systems. Properties covered

include density, electrical conductivity, viscosity, surface tension and

selected thermodynamic properties including the eutectic points of

mixtures

Recommended values for properties of an extensive list of single

and binary molten salt systems have been published in the Journal of

Physical and Chemical Reference Data. At the present time, a concise

updated summary publication in equation form is being prepared. At the same time, the data files of the Center are being automated. This

automation will assist with the preparation and publication of the

summary publication and simplify future updating.

Efforts are also underway to produce interactive automated

products. A searchable comprehensive file of eutectic points is nearing

completion. Other automated files to give numerical data for density,

conductivity, viscosity and surface tension are being prepared.

NATIONAL CENTER FOR THE THERMODYNAMIC DATA OF MINERALS

John L. Haas, Jr., Director

U. S. Geological Survey

Reston, Virginia

The Center compiles, indexes, and evaluates data on the

thermodynamic and thermophysical properties of minerals, their synthetic

analogs, and geologic materials. These data are important for

geochemical purposes and useful industrially in the fields of metallurgy

and the synthesis and production of inorganic chemicals.

In particular, the Center develops critically evaluated

thermodynamic data for naturally occurring solid phases or their

chemical end members. Properties considered are heat capacity, entropy,

enthalpy, Gibbs energy, enthalpy and Gibbs energy of formation, molar

volume, molar compressibility, and molar expansivity, all as functions

of temperature, and phase diagrams of systems containing mineral phases.

The Center cooperates closely with the Chemical Thermodynamics Data

Center and the JANAF Thermochemical Tables Project.

Some recent activities have centered about properties of geologic

structures suggested as burial sites for high-level nuclear wastes.

30
PHASE DIAGRAMS FOR CERAMISTS DATA CENTER

L. Cook, Director

Center for Materials Science, NBS

The Phase Diagrams for Ceramists Data Center is responsible for

collecting and evaluating phase diagrams for inorganic, nonmetallic

systems. More specifically, systems covered are: metal-oxygen systems,

metal oxides, oxygen-containing radicals, halides, sulfides, and

high-temperature ceramic systems containing gaseous components. Also

covered are various combinations of these types of systems. The goals

of the Data Center are twofold: (1) maintenance of an up-to-date

computerized database containing both bibliographic and graphic data and

(2) provision of this information to the user community in readily

accessible form, including timely publication of hardbound volumes. The

Phase Diagrams for Ceramists Data Center works closely with the American

Ceramic Society, which is reponsible for the publication of "Phase

Diagrams for Ceramists," a Data Center product.

During the current year, significant progress has been made in the

computerization of the database. More than 3000 bibliographic entries

have been keyboarded. A software package for efficient digitization,

editing, and plotting of binary ceramic phase diagrams using a micro-computer-based system has been developed. The first 50 binary

phase diagrams were plotted in camera-ready form using this system.

Work has begun on development of a similar package for ternary systems,

specifically designed for the most efficient use in this data center.

Additionally, the task of evaluating diagrams for inclusion in Volumes 6

and 7 of the PDFC Series has progressed steadily.

During the next year, the momentum of the database computerization

effort will be increased. It is expected that during this year funds

from the ACerS fundraising activity will become available so that ACerS

research associates can be hired to work at NBS and assist with the task

of database development. With this additional manpower, coverage will

be extended to include carbides, nitrides and borides, semiconductors,

and aqueous systems. The utilization of thermochemical optimization and

computer modeling methods in evaluation will be increased.

PHOTON AND CHARGED PARTICLE DATA CENTER

M. J. Berger, Director

Center for Radiation Research, NBS

The Center compiles, evaluates, and disseminates data on the

interaction of ionizing radiation with matter. The data on photons and

charged particles include single-scattering cross sections as well as transport data pertaining to the penetration of radiation through bulk

matter

Activities during the past year include the following: (a)

Tabulations have been published of relativistic Hartree-Fock-Slater

modified atomic form factors in all elements from Z = 1 to 100. These

results are applicable to the coherent scattering of photons and

31
electrons; (b) Tabulations have been published of the density-effect

correction for the stopping power of charged particles, as a function of

particle velocity, for 278 materials; (c) A method has been developed

for the synthesis of reliable bremsstrahlung cross sections, using

various fragmented theoretical and experimental results. A systematic

tabulation of the bremsstrahlung cross section is in progress for all

elements, Z = 1 to 100, at energies from 1 keV to 100 GeV. (d) Using a previously developed database of photon cross sections for scattering,

absorption and pair production in elemental substances, software has

been developed for calculating these cross sections in compounds of any

specified composition, duly taking into account the absorption edges for

all the atomic constituents. This software will be used for a planned

set of tables of cross sections for compounds of interest in radiation

dosimetry and metrology; (e) A magnetic tape containing electron

stopping powers, ranges and bremsstrahlung yields has been delivered to

OSRD, to be used as an NBS Standard Reference Database.

RADIATION CHEMISTRY DATA CENTER

Alberta B. Ross, Director

Radiation Laboratory, University of Notre Dame

Notre Dame, Indiana

The Center's purpose is to compile, evaluate, and disseminate rate

parameters and related data on chemical reactions initiated by the

interaction of ionizing and photon radiation with matter. Emphasis is

placed on those reactions occurring in aqueous and liquid media.

Support of the Center is shared by OSRD and the DOE Office of Basic

Energy Sciences.

A manuscript on superoxide rate constants is in press. Other data

compilations in progress include:

Triplet-triplet absorption spectra - representing more than 800

individual chemical species.

Intersystem crossing quantum yields - representing more than 200

chemical species.

One-electron reduction potentials

Actinide reactions

Transients from water

Several programs for automation of the Center are underway. These

include programs to produce and prepare for publication tables of data

indexes and reference lists. Programs for on-line searching of

numerical data files are also being developed. A searchable on-line

bibliographic data base is available to users of the Radiation

Laboratory and is being installed on D0E/REC0N at Oak Ridge.

Publication of the biweekly and cumulative bibliographies is being

continued

32
THERMODYNAMIC RESEARCH CENTER

K. R. Hall, Director

Texas A&M University

College Station, Texas

The Center provides critically evaluated data on a wide variety of

thermodynamic and thermophysical properties of organic compounds. These

include thermodynamic properties of organic materials, condensed phase

properties, transition points and properties, density and vapor pressure

of liquids, and ideal gas and real gas properties.

The Center has continued its work on the thermodynamic properties

of organic substances containing the atoms C, H and 0 in the C^ - C14 range. A substantial number of major industrial products and intermediates is included in this group. Entropies and enthalpies for the con- densed phases of all substances in the group for which low-temperature

heat-capacity data are available have been gathered and evaluated. A

paper is in the publication process. In another part of the same

project, ideal-gas thermal functions have been prepared for those molecules in the group for which sufficient data are available. A paper has

been submitted to the Journal of Physical and Chemical Reference Data.

A third portion of the work involves the thermochemistry of these substances. Available enthalpies of reaction (primarily enthalpies of

combustion) and equilibrium constants are used to obtain enthalpies,

Gibbs energies and entropies for the substances concerned over a range

of temperatures and states. Some consideration is also being given to

the magnitude of real-gas effects.

The Center is involved in reevaluating the enthalpies of

combustion of the lower aliphatic hydrocarbons, and prepares the section

on organic compounds for the Bulletin of Chemical Thermodynamics which

is published annually.

THERMODYNAMIC RESEARCH LABORATORY

Buford D. Smith, Director

Washington University

St. Louis, Missouri

This Laboratory compiles and evaluates data on the vapor-liquid

equilibrium, excess enthalpy, and excess volume of binary subcritica.

fluid mixtures and data on the vapor pressures, enthalpies of

vaporization, saturated-liquid densities, and virial coefficients of

pure fluids which are components of the mixtures. The laboratory is

funded jointly by industry and the Office of Standard Reference Data

(OSRD). It covers a wide range of fluid mixtures, but its work for 1 l RI is focused on hydrocarbon-hydrocarbon systems with carbon numbers

02 - Cg and mixtures of hydrocarbons with aliphatic alcohols.

Papers on the benzene-hexane and benzene-cyclohexane systems

have been published and comprehensive papers on all other Cg - systems have been prepared. Currently, work is being carried ou‘ or* hydrocarbon-aliphatic alcohol systems.

33
PROJECTS (Physical Data Program)

CRITICAL COMPILATION OF MASS SPECTRAL DATA

Martin G. Robiette

Mass Spectral Data Centre

Nottingham, England

Source of Support: NBS

This project compiles, evaluates, and enters mass spectra into the

Mass Spectral Database. The data are collected from the open literature

and other sources, both public and private. Their quality is assessed

through application of a quality index algorithm. The high-quality spectra

are added to the database.

This year over 1500 new spectra have been delivered. They are combined

with spectra from other sources such as the U.S. Environmental Protection

Agency, and disseminated on magnetic tape to individuals, laboratories, and

on-line vendors. They are also periodically published through supplements

to the NSRDS-NBS series of publications.

COMPILATION OF ATOMIC WAVELENGTHS BELOW 2000 ANGSTROMS

Raymond L. Kelly

Spectroscopic Data Center, Naval Postgraduate School

Monterey, California

Source of Support: NSF

This project has completed a compilation of atomic spectral lines

with wavelengths below 2000 A. A manuscript is being prepared for

publication as a major supplement to the Journal of Physical and

Chemical Reference Data. The compilation will cover the elements hydrogen

through krypton.

In the future, this type of work will be done within the NBS Atomic

Energy Levels Data Center. Increased NBS and OA resources have been

obtained to allow the expansion in the Data Center.

K SHELL IONIZATION BY HYDROGEN AND HELIUM IONS

Gregory Lapicki

East Carolina University

Greenville, North Carolina

Source of Support: DOE

This project has been recently completed, and a preliminary manuscript

entitled "K Shell X-ray Production by Hydrogen and Helium Ions in The

Elements (Z= 4 to 92)," has been delivered. The work presents x-ray production cross sections along with comparisons to theoretical results.

34
Present plans call for publication in the Journal, "Atonic Data

and Nuclear Data Tables."

DIGITIZATION OF THE COBLENTZ SOCIETY INFRARED DATABASE

William Strauss

Johns Hopkins Applied Physics Laboratory

Columbia, Maryland

Source of Support: EPA, NIH

Tnis project has been established to digitize a printed database

of 5000 evaluated reference infrared spectra of substances in the condensed

phase. The purpose is to provide the beginning of a major computerreadable database of IR reference spectra.

A minicomputer-based digitization system at the Applied Physics

Laboratory is being utilized to generate the spectra. APL personnel are also compiling the associated information which will accompany each digitized spectrum.

A magnetic tape containing the first few hundred spectra will be

delivered shortly. This will provide a check on numerous aspects of the

digitization process and general structure and usefullness of the system.

The remainder of the database will be completed when the final tape format

is approved.

SOFT X-RAY INTERACTIONS WITH MATTER

Martin Berger

Center for Radiation Research, NSS

Source of Support: DOE, NBS

A pilot project has been established within the Photon and Charged

Particle Data Center, to compile and evaluate soft x-ray cross sections

(100 eV to 10 keV) . Requirements for these photon cross sections exist,

for example, in the following fields: Lithography in the manufacture of

integrated circuits, EXAFS method for determination of atomic distributions in amorphous materials, trace element analysis by x-ray emission

spectroscopy, design of x-ray lasers, and calculation of x-ray and particle

beam radiation effects.

Plans are to analyze the available data for those elements where the

data is most complete, compare with best available theory, and investigate

the validity of additivity, that is of generating cross sections for

compounds as linear combinations of cross sections for atomic constituents,

and to estimate the corrections for departure from additivity.
MEDICAL PHYSICS DATA B.QOK (2nd edition)

Medical Physics Data Group, AAPM

Source of Support: AAPM, NBS

The American Association of Physicists in Medicine (AAPM) has requested that a second edition of the highly successful Medical Physics Data Book be produced for use by hospital physicists. The handbook which provides physical and chemical data related to radiologic and ’nuclear diagnostic and therapeutic techniques, will be expanded to include new information m all existing areas as well as subjects such as nuclear magnetic resonance (NMR) imaging.

. Work is carried out by the Medical Physics Data Group of the AAPM is group was constituted by the Association to monitor important data requirements and respond to them.

36
PROJECTS (Chemical Data Program)

DATA ON AQUEOUS ELECTROLYTES

R. Wood

University of Delaware

Newark, Delaware

Source of Support: NSF

This project is closely coordinated with the work of the Aqueous

Electrolyte Data Center. It is concerned with the evaluation, correlation

and prediction of data on the thermodynamic properties of aqueous

electrolyte solutions. Methods for computerized transfers of various

data files between Delaware and NBS are also being investigated.

A primary objective is the development of methods for expressing

the thermodynamic properties of aqueous electrolyte solutions over a wide range of temperatures. Tits have been obtained for solutions

containing MgCl2 , HCl and NaCl up to 200 K. Since the electrolytes

are weak at the higher temperatures, the method involves chemical

equilibria as well as electrostatic effects.

Studies have been made of techniques for computer transfer of data

files between Delaware and the Aqueous Electrolyte Data Center at NBS.

DIPPR DATA PROJECTS

AIChE

New York, New York

Source of Support: NBS, Industry

DIPPR supports a number of data compilation, evaluation, and

prediction projects with cooperative funding from industry and Government.

In accordance with an agreement between NBS and AIChE, the parent

organization of DIPPR, DIPPR and NBS will cooperate in a variety of ways

in the production of critically evaluated data for industry.

NBS is involved with 3 DIPPR activities: the preparation of a data

prediction manual, preparation of a data book on phase equilibria in

aqueous electrolyte systems and a data compilation for industrially important

chemicals. NBS supports the preparation of the data prediction manual and

also the preparation of an automated version of the manual. The data book on aqueous electrolytes is being readied for publication. It will contain data

and bibliographies prepared by NBS. NBS also supported the preparation of an interactive automated version of the data compilation which will, when

completed, contain in excess of 1000 compounds.

37
EQUILIBRIUM AND TRANSPORT PROPERTIES OF POLYATOMIC GASES AND THEIR MIXTURES

AT LOW DENSITY

J. Kestin. E. A. Mason

Brown University

Providence, Rhode Island

Source of Support: NSF

The investigators have devised techniques to determine the intermolecular

potentials for simple molecules from thermodynamic data. In a previous

project, these techniques were used to derive definitive data for the

thermodynamic and transport properties of the noble gases and their mixtures

at low densities. The results of this work have recently been published.

These techniques are now being applied to a somewhat more complex set of

fluids. Hp , Np , Op, CO, COp , NpO and CH^. The intent is to provide definitive

data on the equilibrium and transport properties of these gases and their

mixtures in the region of low density.

PREPARATION OF FOURBAIX DIAGRAMS FOR SELECTED SYSTEMS

Marcel Pourbaix

Belgian Center for Corrosion Study

Brussels, Belgium

Source of Support: DOE

Reports have been prepared on the influence of temperature and pressure

on the chemical and electrochemical equilbria of the systems 0, H, Fe, 0-H,

O-Fe, H-Fe, O-H-Fe, C, 0-C, C-Fe, O-C-Fe. This project is part of a larger

program on chemical equilibria involved in corrosion processes.

PROPERTIES OF POLAR FLUIDS

L. Haar, J. M. H. Levelt-Sengers

Center for Chemical Engineering, NBS

Source of Support: NBS

During this period, a long-term effort on the thermodynamic properties

of water and steam came to a conclusion. The NBS/NRC Steam Tables were

published by Hemisphere Publishing Company and the International Association

for the Properties of Steam approved of the IAPS Formulation 1984 for the

Thermodynamic Properties of Ordinary Water Substance for Scientific and

General Use. The latter replaces the Provisional IAPS Formulation 1982

for the Thermodynamic Properties of Ordinary Water Substance for Scientific

and General Use. Each of these presents a variation on the same basic

equation and will give the same numerical results. The equation permits the calculation of the thermodynamic properties of water for 0°C to more

than 2500°C and to pressures as high as 20 kbar.

The program has now been turned toward the properties of mixtures and

to the H2 0/C0

2 mixture in particular. It is hoped that the techniques developed for water can be expanded to cover binary systems.

38
THERMOPHYSICAL PROPERTIES DATA FOR FLUIDS

J. V. Sengers

University of Maryland

College Park, Maryland

Source of Support: NSF

This project is concerned with the development of comprehensive

formulations for the thermodynamic and transport properties of fluids.

This includes formulations providing an accurate description of the

behavior in the critical regions.

A detailed evaluation was made of formulations proposed for the

thermodynamic properties, viscosity and thermal conductivity of H2O and

D2 0 on behalf of the International Association for the Properties of

Steam (IAPS) . As a result of this evaluation drafts were prepared which

will serve as the basis for IAPS releases in these areas, and papers

documenting this work were published in the Journal of Physical and

Chemical Reference Data.

Further progress was made in using the modern theory of critical

phenomena to provide correct representation of thermophysical properties

in the critical region.

CRITICAL EVALUATION OF HIGH TEMPERATURE KINETIC DATA

N. Cohen

Aerospace Corporation

Los Angeles, California

Source of Support: DOD and NBS

This project compiles and disseminates evaluated data sheets describing

the high-temperature kinetics of selected chemical reactions found to occur in

rockets and jets.

The data sheet format is now firmly established. A total of 34 data

sheets have been compiled to date. In addition, several manuscripts have been

written. Some have been published as internal reports, and the rest have or will appear in outside journals. One paper was published in the Journal of

Physical and Chemical Reference Data.

An additional 27 data sheets are being prepared. Systems covered are:

H

2 - 02 , hydrocarbon-02, hydrogen-halogen, metal-02,

O2 energy transfer, haloalkane-02 , NH3-O2.

39
SOLUBILITY OF THE SPARINGLY SOLUBLE SALTS OF ZINC, CADMIUM, AND MERCURY IN

WATER AND AQUEOUS SALT SYSTEMS

H. Lawrence Clever

Emory University

Atlanta, Georgia

Source of Support: NSF

Compilations containing evaluated data on the solubility of zinc,

cadmium, and mercury salts in water and aqueous electrolyte solutions are Being prepared. The anions of interest include the halides, sulfides,

sulfates, phosphates, and carbonates at all temperatures and pressures.

In addition, an annotated bibliography on all the other anions for which

data are available is being assembled.

A manuscript on mercury salts has been submitted to the Journal of

Physical and Chemical Reference Data and a bibliography on the solubility

of zinc and cadmium salts has been completed. The compilation and

evaluation of the data on the solubility of zinc and cadmium is progressing.

CRITICAL EVALUATION OF CHEMICAL KINETIC DATA FOR METASTABLE ELECTRONICALLY

EXCITED SPECIES

K. Schofield

ChemData Corporation

Santa Barbara, California

Source of Support: DOE

A critical evaluation is being performed on the available chemical kinetic

rate data for the gas phase reactions of selected electronically excited

species. In all, 19 species are being reviewed. They include excited states

for NH, O

2

, CN, C

2

, CH NO, I, and N

2

. The data are being prepared in a format

similar to a previous publication on the subject and will also indicate where

additional data are required.

A CRITICAL REVIEW OF POLYCHLORINATED BIPHENYL PHYSICAL - CHEMICAL DATA OF

ENVIRONMENTAL RELEVANCE

D. Mackay

University of Toronto

Ontario, Canada

Source of Support: DOE

A critical review of the relevant thermodynamic and transport properties

of polychlorinated biphenyls is being carried out. Nine properties are being

assessed and an attempt to correlate these properties with "chlorine number"

is being made. These relationships will be used to predict property values

for those substances where no experimental values exist. Data for approximately

50 related compounds will be produced and procedures will be established for

further applications.

40
PROJECTS (Materials Properties)

CATION-NITROGEN DISTANCE IN NITRIDES OF CRYSTALLINE COMPOUNDS

W. H. Baur

University of Illinois - Chicago Circle

Chicago, Illinois

Source of Support: NSF

This project is reviewing and evaluating cation radii for crystalline

nitride compounds. It has been found for many crystalline materials that,

for a given anion, the cation radius remains the same despite differences

in bond types and other structural changes. This has led to useful results,

based on an assumption of the additive nature of these radii. However, the

cation radii do change for different anions. The cation radii for nitride

systems will be reviewed, and an evaluated set of radii will be generated.

The nitride compounds have been chosen because of their significance in

ceramic materials.

CRYSTALLOGRAPHIC DATA FOR ORGANIC MATERIALS

0. Kennard

Cambridge Crystallographic Data Centre

Cambridge, England

Source of Support: NBS

The Cambridge Crystallographic Data Centre has had a continuing collaboration with the NBS Crystal Data Center. The Cambridge Centre supplies two

key sets of information: (1) numerical crystallographic data and references

for organic and organometallic materials, and (2) actual copies of all published crystallographic research in organic materials. The Cambridge Centre

has begun to supply the organic entries for the NBS Master Data File in the

appropriate format, a major step forward in creating this important file.

From these entries, selected information will be used to update the NBS

Crystal Data ID File, which is available for on-line use.

OSRD BINARY PHASE DIAGRAM EVALUATION PROJECTS

Rare Earth Alloys

K. A. Gschneidner

Iowa State University

Ames, Iowa

Source of Support: DOE

Copper Alloys

D. E. Laughlin

Carnegie-Mellon University

Pittsburgh, Pennsylvania

Source of Support: DOE

41
Vanadium and Niobium Alloys

J. F. Smith

Ames Laboratory of DOE

Iowa State University

Ames , Iowa

Source of Support: DOE

Titanium Alloys

J. Murray

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: ONR

Alkali Metals

A. Pelton

Thermfact

Montreal, Canada

Source of Support: DOE

Chromium Alloys

J. P. Neumann

University of Alabama

University, Alabama

Source of Support: DOE

Actinide Alloys

D. Peterson

Los Alamos National Laboratory

Los Alamos , New Mexico

Source of Support: DOE

These evaluation projects are a major part of the National Bureau of

Standards-American Society for Metals (ASM) joint program to provide reliable

phase stability information to the U.S. materials community. The format of

all projects is the same. For each binary system, a recommended phase

diagram will be produced with explanatory text including evaluation of

available experimental, crystallographic, and thermodynamic data. The outputs will be published first in the Bulletin of Alloy Phase Diagrams and,

as larger numbers of systems are completed, in a series of monographs

published by ASM.

The titanium, vanadium, and niobium projects are now in their fifth

year, and the rare earth alloys and copper projects are in their fourth

year. The chromium and actinide projects have just started. A substantial

number of binary systems evaluations have been completed.

42
REFERENCE DATA ON THE REFRACTIVE INDEX OF SELECTED OPTICAL MATERIALS

H. H. Li

CINDAS

Purdue University

West Lafayette, Indiana

Source of Support : DOE

This project has produced recommended reference values for the refractive index of optically important materials, especially those which are serious candidates for use in high-power laser windows and for solar energy

applications. The materials to be surveyed include cadmium and zinc sulfides,

selenides and tellurides, and certain oxides and halides. All published

work on this subject will be reviewed and the data evaluated. A manuscript

on these compounds is being published in the Journal of Physical and Chemical

Reference Data .

ESCA DATA BASE PROJECT

Charles Wagner

Surfax Company

Oakland, California

Source of Support: NSF

Electron Spectroscopy for Chemical Analysis (ESCA) is a technique that

has proved of wide importance in characterizing the surface composition of

materials. The present project is concerned with creating a database of

critically evaluated line energy data for ESCA. One interesting aspect of

this project is the use of a personal computer in building the database.

CORROSION RATE DATA FOR STAINLESS STEEL

M. Marek

Georgia Institute of Technology

Atlanta, Georgia

Source of Support: NBS

This is a pilot project in the NBS/NACE corrosion data program. The

objective is to compile and evaluate corrosion rate data for austenitic

stainless steels in aqueous chloride solution and to organize the data in

suitable formats for presentation and retrieval. An important part of this

effort is to identify the parameters which are important for the evaluation

of corrosion susceptibility of these steels.

43
THERMODYNAMIC REFERENCE DATA OF ELEMENTS AND BINARY ALLOYS

Pramod D. Desai

CINDAS

Purdue University

West Lafayette, Indiana

Source of Support: NSF

A key component of the NBS/ASM phase diagram evaluation program is the use of modeling software to ensure thermodynamic consistency. This project

focuses on compiling and evaluating the thermodynamic data for a selected

number of elements and alloys for use by evaluators in the NBS/ASM program.

It will initially concentrate on Fe, Al, and Ti alloys.

STANDARDS FOR COMPUTERIZATION OF MECHANICAL PROPERTY DATA

Jack Westbrook

General Electric

Schenectady, New York

Source of Support: Army

The move towards providing computer access to materials data such as mechanical properties has led to some potential problems caused by the ease with which computers can combine data from different sources. This project

is examining these problems for a few mechanical properties of a small

number of materials. The result will be a set of recommendations for new

procedures and standards which can be the basis of broader activities by

U.S. engineering standards groups and NBS.

SURFACE SPUTTERING YIELD PROJECT

Cedric Powell

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: DOE and NBS

Sputtering techniques for depth profile are used in a number of methods

to analyze compositional changes of materials at surfaces and interfaces.

Many of these techniques have matured to being able to provide quantitative

sputter depth profile information, yet the necessary data are not readily

available in easy-to-use, evaluated form. This project will prepare a compilation of evaluated sputtering yield data for several ion species and

energies for targets of pure elements.

HH
POLYMER SOLUTION MOLECULAR WEIGHT AND VISCOSITY PROJECT

H. Wagner

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: NBS

Many properties of high polymers are dependent on their molecular

weight, so its proper measurement is essential for control and specification.

A variety of methods have been developed to measure the molecular weight.

One of the most valuable is that based on viscosity—an empirical relationship known as the Marck-Houwink equation. This project evaluates the

empirically-determined constants used for linear polyethylene in five

commonly used solvents as well as a number of theta solvents.

45
PUBLICATIONS IN 1984

Journal of Physical and Chemical Reference Data, Volume 13

No. 1

Thermodynamic Properties of Aqueous Sodium Chloride Solutions

Kenneth S. Pitzer and J. Christopher Peiper

Refractive Index of ZnS, ZnSe, and ZnTe and Its Wavelength and Temperature

Derivatives

H. H. Li

High Temperature Vaporization Behavior of Oxides I. Alkali Metal

Binary Oxides

R. H. Lamoreaux and D. L. Hildenbrand

Thermophysical Properties of Fluid H

? 0

J. Kestin, J. V. Sengers, B. Kamgar-Parsi , and

J. M. H. Levelt Sengers

Representative Equations for the Viscosity of Water Substance

J. V. Sengers and B. Kamgar-Parsi

Atlas of the Schumann-Runge Absorption Bands of CL in the Wavelength

Region 175-205 nm

K. Yoshino, D. E. Freeman, and W. H. Parkinson

Equilibrium and Transport Properties of the Noble Gases and Their Mixtures

at Low Density

J. Kestin, K. Knierim, E. A. Mason, B. Najafi, S. T. Ro, and

M. Waldman

No. 2

Evaluation of Kinetic and Mechanistic Data for Modeling of Photochemical

Smog

Roger Atkinson

Rate Data for Inelastic Collision Processes in the Diatomic Halogen

Molecules

J. I. Steinfeld

Water Solubilities of Polynuclear Aromatic and Heteroaromatic Compounds

Robert S. Pearlman, Samuel H. Yalkowsky, and Sujit Banerjee

The Solubility of Nitrogen and Air in Liquids

Rubin Battino, Timothy R. Rettich, and Toshihiro Tominaga

46
Thermophysical Properties of Fluid DO

J. Kestin, J. V. Sengers, B. Kamgar-Parsi , and

J. M. H. Level t Sengers

No. 3

Experimental Stark Widths and Shifts for Spectral Lines of Neutral Atoms

(A Critical Review of Selected Data for the Period 1976 to 1982)

N. Konjevic, M. S. Dimitrij evic , and W. L. Wiese

Experimental Stark Widths and Shifts for Spectral Lines of Positive Ions

(A Critical Review and Tabulation of Selected Data for the Period 1976

to 1982)

N. Konjevic, M. S. Dimitrij evic , and W. L. Wiese

A Review of Deuterium Triple-Point Temperatures

L. A. Schwalbe and E. R„ Grilly

Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats

of Formation of Protonated Molecules

Sharon G. Lias, Joel F. Liebman, and Rhoda D. Levin

Isotopic Abundances and Atomic Weights of the Elements

Paul De Bi^vre, Marc Gallet, Norman E. Holden, and I. Lynus Barnes

Representative Equations for the Thermal Conductivity of Water Substance

J. V. Sengers, J. T. R. Watson, R. S. Basu, B. Kamgar-Parsi, and

R. C. Hendricks

No. 4

Ground-State Vibrational Energy Levels of Polyatomic Transient Molecules

M. E. Jacox

Electrical Resistivity of Selected Elements

P. D. Desai, T. K. Chu, H. M. James, and C. Y. Ho

Electrical Resistivity of Vanadium and Zirconium

P. D. Desai, H. M. James, and C. Y. Ho

Electrical Resistivity of Aluminum and Manganese

P. D. Desai, H. M. James, and C. Y. Ho

Standard Chemical Thermodynamic Properties of Alkane Isomer Groups

R. A. Alberty and C. A. Gehrig

Evaluated Theoretical Cross Section Data for Charge Exchange of Multiply

Charged Ions with Atoms, II. Non-Hydrogenic Target Atoms

R. K. Janev, and J. W. Gallagher

47
Heat Capacity of Reference Materials: Cu and W

G. K. White and S. J. Collocptt

Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry:

Supplement II

D. Baulch, R. Cox, R. Hampson, J. Kerr, J. Troe, and R. Watson

Supplement

Heat Capacities and Entropies of Organic Compounds in the Condensed Phase

E. S. Domalski, William H. Evans and Elizabeth D. Hearing

Other Publications in NBS Series

Technical Activities 1983, Office of Standard Reference Data

Sherman P. Fivozinsky

NBSIR 84-2864

Definition of Recommended Values of Certain Thermodynamic Properties

for the Ketones

Buford D. Smith and 01 Muthu

NBSIR 84-2811

Data Publications from Other Publishers

NBS/NRC Steam Tables

Lester Haar, John S. Gallagher, and George S. Kell

Hemisphere Publishing Corp., 1984

Crystal Data Determinative Tables, 3rd Edition, Vols. 5 and 6

Alan D. Mighell, et al

JCPDS-International Centre for Diffraction Data, 1984

Bulletin of Alloy Phase Diagrams, Vols. 4 and 5, 1984

L. A. Bennett, Editor

American Society for Metals, 1984

(Evaluations done by NBS Alloy Phase Diagram Data Center and OSRDfunded projects)

Fe-Os Cu-0 Cr-Cs

Fe-V Cu-Bi Cr-K

Fe-Fr Cu-Tl Cr-Li

Cu-Cr Cr-Na

Al-Na Cu-Br Cr-Rb

Al-Sn Cu-Pb

Al-Bi Cs-K

Al-Si Ti-Zn Cs-Rb

Al-Pb K-Rb

Al-Ge Ag-Rare Earths

48
Bibliographies and Indexes from Other Publishers

Biweekly List of Papers on Radiation Chemistry and Photochemistry

Vol. 17, 1984

Radiation Chemistry Data Center

Biweekly List of Papers on Radiation Chemistry and Photochemistry

Annual Cumulation with Keyword and Author Indexes, Vol. 16, 1983

Radiation Chemistry Data Center

Bulletin of Chemical Thermodynamics, Vol. 27, 1984

Robert D. Freeman, Editor

IUPAC Commission on Thermodynamics and Thermochemistry

49
PUBLICATIONS SCHEDULED FOR 1985

Journal of Physical and Chemical Reference Data, Volume I

1

!

No. 1

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon

Range C-j to C 4 , Part 1. Properties of Condensed Phases

Randolph C. Wilhoit; Jing Chao; Kenneth R. Hall

Standard Chemical Thermodynamic Properties of Alkylbenzene Isomer Groups

Robert A. Alberty

Assessment of Critical Parameter Values for H 2O and D 2O

J.M.H. Levelt Sengers, T. Straub, K. Watanabe, and P. G. Hill

The Viscosity of Nitrogen, Oxygen, and Their Binary Mixtures in the

Limit of Zero-Density

Wendy A. Cole and William A. Wakeham

The Thermal Conductivity of Fluid Air

K. Stephan and A. Laesecke

The Electronic Spectrum and Energy Levels of the Deuterium Molecule

Robert S. Freund, James A. Schiavone, and H. M. Crosswhite

No. 2

Microwave Spectra of Molecules of Astrophysical Interest. XXII Sulfur

Dioxide (SO 2 ) Frank J. Lovas

Evaluation of the Thermodynamic Functions for Aqueous Sodium Chloride

from Equilibrium and Calorimetric Measurements Below 154°C

E. Colin W. Clarke and David N. Glew

The Mark-Houwink-Sakurada Equation for Linear Polyethylene

Herman L. Wagner

Carbon Monoxide Thermophysical Properties from 68 to 1000 K at Pressure

to 100 MPa

Robert D. Goodwin

No. 3 and 4 (Tentative)

Reactivity of HO 2 /O 2

~ Radicals in Aqueous Solution

Benon H. J. Bielski, Diane E. Cabelli, Ravindra L. Arndi , and

Alberta B. Ross

A Review and Evaluation of the Phase Equilibria, Liquid Phase Heats of

Mixing and Excess Volumes, and Gas Phase PVT Measurements for Nitrogen & Methane

A. J. Kidnay, R. C. Miller, E. D. Sloan, and M. J. Hiza

50
Thermochemical Data on Gas-Phase Ion-Molecule Association and Clustering

Reactions

R. G. Keesee and A. W. Castleman, Jr.

The Homogeneous Nucleation Limits of Liquids

C. T. Avedisian

Viscosity and Thermal Conductivity of Dry Air in the Gaseous Phase

K. Kadoya, N. Matsunaga, and A. Nagashima

The Solubility of Mercury and Some Sparingly Soluble Mercury Salts in

Water and Aqueous Electrolyte Solutions

H. Lawrence Clever, Susan A. Johnson, and M. Elizabeth Derrick

Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten at

Temperatures from 1 K to the Melting Point

J. G. Hust and A. B. Lankford

Standard Chemical Thermodynamic Properties of Alkylnaphthalene Isomer

Groups

Robert A. Alberty and Theodore M. Bloomstein

Standard Chemical Thermodynamic Properties of Alkene Isomer Groups

Robert A. Alberty and Catherine A. Gehrig

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon

Range C-\ to Cij. Part 2. Ideal Gas Properties

Jing Chao, Kenneth R. Hall, Kenneth N. Marsh, and Randolph C.

Wilhoit

Computer Methods Applied to the Assessment of Thermochemical Data.

Part 1 . The Establishment of a Computerized Thermochemical Data Base As

Illustrated by Data for Titanium Chlorides

S. P. Kirby, E. M. Marshall, and J. B. Pedley

Benzene Thermophysical Properties from 279 to 900 K at Pressures to

100 MPa

Robert D. Goodwin

Supplements

JANAF Thermochemical Tables, Third Edition

M. W. Chase, Jr., Editor

Atomic and Ionic Spectrum Lines Below 2000 Angstroms

Raymond L. Kelly

Atomic Energy Levels of the Iron Period Elements: Potassium Through Nickel

J. Sugar and C. Corliss

51
NSRDS-NBS Series Publications Scheduled for 1985

Selected Tables of Atomic Spectra: A. Atomic Energy Levels - Second

Edition; B. Multiplet Tables; 0 III

Charlotte E. Moore

NSRDS-NBS 3(11)

Data Publications Scheduled from Other Publishers in 1985

Medical Linear Accelerator Central Axis Depth-Dose Data

James A. Purdy, William B. Harms, and Sherman P. Fivozinsky

Bibliographies and Indexes Scheduled from Other Publishers in 1985

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Vol . 18. 1985

Radiation Chemistry Data Center

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Annual Cumulation with Keyword and Author Indexes, Vol. 17. 1984

Radiation Chemistry Data Center

Bulletin of Chemical Thermodynamics, Volume 28, 1985

Robert D. Freeman, Editor

IUPAC Commission on Thermodynamics and Thermochemistry

52
Appendix A

LIST OF

AAAS

AAPM

ACerS

ACS

AIAA

AIChE

AIME

AIP

API

APL

APS

ASM

ASME

ASTM

BAPD

CAC

CAD

CAM

CAS

CBS

CCE

CCP

CINDAS

CIS

CISTI

CMS

CODATA

CRR

CSIN

DARPA

DECHEMA

DIPPR

DOD

DOE

EPA

ESCA

EXAFS

FDA

FIZ

FY

GPE

GPSDC

GRI

HP

IAPS

ICDD

ICSU

INCRA

IUPAC

JANAF

ACRONYMS AND ABBREVIATIONS

American Association for the Advancement of Science

American Association of Physicists in Medicine (AIP)

American Ceramic Society

American Chemical Society

American Institute of Aeronautics and Astronautics

American Institute of Chemical Engineers

American Institute of Mining, Metallurgical, and Petroleum

Engineers

American Institute of Physics

American Petroleum Institute

Johns Hopkins Applied Physics Laboratory

American Physical Society

American Society for Metals

American Society of Mechanical Engineers

American Society for Testing and Materials

Bulletin of Alloy Phase Diagrams

Center for Analytical Chemistry, NML, NBS

Computer-Aided Design

Computer-Aided Manufacturing

Chemical Abstracts Service

Center for Basic Standards, NML, NBS

Center for Chemical Engineering, NEL, NBS

Center for Chemical Physics, NML, NBS

Center for Information and Numerical Data Analysis and

Synthesis, Purdue University

Chemical Information System

Canada Institute for Scientific and Technical Information

Center for Materials Science, NBS

Committee on Data for Science and Technology (ICSU)

Center for Radiation Research, NML, NBS

Chemical Substances Information Network

Defense Advanced Research Projects Agency

Deutsche Gesellschaft fur chemisches Apparatewesen

Design Institute for Physical Property Data (AIChE)

U. S. Department of Defense

U. S. Department of Energy

U. S. Environmental Protection Agency

Electron Spectroscopy for Chemical Analysis

Extended X-ray Absorption Fine Structure

Food and Drug Administration

Fachinformationszentrum

Fiscal Year

General Purpose Equipment

General Purpose Scientific Document Code

Gas Research Institute

Hewlett-Packard

International Association for the Properties of Steam

International Centre for Diffraction Data (JCPDS)

International Council of Scientific Unions

International Copper Research Association

International Union of Pure and Applied Chemistry (ICSU)

Joint Army, Navy, Air Force (historical acronym)

53
JCAMP

JCPDS

JCPDS-ICDD

JILA

MPC

MSDC

NACE

NAS

NBS

NCI

NEL

NIH

NLM

NML

NMR

NRC

NSF

NSRDS

OA

OMS

ONR

OSRD

OSTP

PDFC

PL

PMFC

PMS

RCDC

SAE

SPE

SRD

SRM

STRS

TRAPP

UNESCO

USGS

Joint Committee on Atomic and Molecular Physical Data

Joint Committee on Powder Diffraction Standards

JCPDS-International Centre for Diffraction Data

Joint Institute for Laboratory Astrophysics, NML,

NBS-University of Colorado

Metals Properties Council

Mass Spectral Data Centre (UK)

National Association of Corrosion Engineers

National Academy of Sciences

National Bureau of Standards

National Cancer Institute

National Engineering Laboratory, NBS

National Institutes of Health

National Library of Medicine

National Measurement Laboratory, NBS

Nuclear Magnetic Resonance

National Research Council

National Science Foundation

National Standard Reference Data System

Other Agency (Funding)

Office of Measurement Services, NML, NBS

Office of Naval Research

Office of Standard Reference Data, NML, NBS

Office of Science and Technology Policy

Phase Diagrams for Ceramists Data Center

Public law

Precision Measurements - Fundamental Constants

Physical Measurement Services

Radiation Chemistry Data Center

Society of Automotive Engineers

Society of Plastics Engineers

Standard Reference Data

Standard Reference Material

Scientific and Technical Research and Services

(appropriated NBS funds)

Thermophysical Properties of Hydrocarbon Mixtures Database

United Nations Educational, Scientific, and Cultural

Organization

United States Geological Survey

54
Appendix R

OFFICE OF STANDARD REFERENCE DATA

55
Appendix C

STAFF OF THE OFFICE OF STANDARD REFERENCE DATA

Director - Dr. David R. Lide, Jr.

Secretary, Mrs. Margaret J. Bradley

Telephone: (301) 921 -2467

Overall management of the program; Editor-in-Chief of NSRDS

publications

Administrative Officer - Mrs. Alice A. Dugan

Telephone: (301) 921-2468

Fiscal and budgetary matters; contracting; procurement;

personnel

Program Manager - Dr. Sherman P. Fivozinsky

Secretary, Mrs. Regina M. Marmo

Telephone: (301) 921-2104

Management of Physical Data Program - atomic, molecular, and

nuclear properties data

Program Manager - Dr. Howard J. White, Jr.

Secretary, Mrs. Patricia A. Kurak

Telephone: (301) 921-2581

Management of Chemical Data Program - kinetic,

thermochemical, and thermophysical data

Program Manager - Dr. John R. Rumble, Jr.

Secretary, Mrs. Jeanne R. Bride

Telephone: (301) 921-3441

Management of Materials Properties Data Program - mechanical

properties, corrosion, phase diagrams

Reference Center

Mrs. Joan C. Sauerwein

Telephone: (301) 921-2228

Coordination of 0SRD publication process; response to data

inquiries from the public; maintenance of NSRDS collection of

main NBS Library and 0SRD Reference Center holdings;

distribution of databases; exhibits

Data Systems Development Group

Group Manager - Mrs. Bettijoyce B. Molino

Telephone (301) 921-2050

Management of 0SRD activities to develop on-line data storage

and retrieval techniques, computer typesetting techniques,

computerized databases

56
Mrs. Judith T. Calabrese

Telephone: (301) 921-2164

Computer typesetting of NSRDS publications via the Bedford

Computer System; software control of the Bedford System and

user interface to that system

Mrs. Carla G. Messina

Telephone: (301) 921-2164

Development of software for data automation of data center

activities

Mr. Nathan L. Seidenman

Telephone: (301) 921-2164

Maintenance and enhancement of OSRD's Hewlett Packard 1000; user interface to HP 1000, programming support

Mrs. Constance L. Seymour

Telephone: (301) 921-2554

Data input and verification; editing of data files;

processing of files received from outside data centers

General programming; support, assistance in preparation of

interactive programs for sale via magnetic tape

Mrs. Margo M. Whitcomb

Telephone: (301) 921-2164

Programming support for data center automation

57
Appendix D

PUBLICATIONS BY OSRD STAFF

Report of a Workshop, The Effect of Computers on the Generation and Use

of Technical Data, March 19-20, 1984, David R. Lide, Jr. , Editor,

NBSIR 84-2907

Tools for the Automated Handling of Evaluated Data, Bettijoyce B. Molino , Proceedings of the 9th International CODATA Conference (in press, NorthHolland Publishing Company)

Effect of Electron Correlation in the Target Wavefunction on ElectronMolecular Scattering, J . R . Rumble , Jr

, W. J. Stevens, and D. G.

Truhlar, J. Phys. B. 17 , 3151 (1984)

Why Can't We Access More Numeric Data via Computers, Proceedings of 5th

National Online Meeting, New York, NY, April, 1984, J. R. Rumble, Jr .

Intelligent Gateways: Database Access - Challenges and Opportunities,

Proceedings, 1st Pittsburgh Coal Technology Conference, Pittsburgh, PA,

September, 1984, J. R. Rumble, Jr .

Database Management in Science and Technology, J. R. Rumble, Jr . and

V. E. Hampel, Editors (North-Holland, Amsterdam, 1984)

Chapter 1. Data, Computers, and Database Management Systems

j. R. Rumble, Jr.

Chapter 4. Analysis and Display of Data in Science and Technology

J. R. Rumble, Jr . and N. L. Seidenman

58
Appendix E

INVITED TALKS AND PRESENTATIONS BY OSRD STAFF

Implications of Copyright on Accessibility and Dissemination of Numerical

Data - An Update, Ninth International CODATA Conference, Jerusalem,

Israel, June 1984

Sherman P. Fivozinsky

Attention to Data Needs in a Professional Society, Ninth International

CODATA Conference, Jerusalem, Israel, June 1984

Sherman P. Fivozinsky

The Medical Radiation Depth - Dose Data Center in St. Louis, Missouri - A

Status Report, Ninth International CODATA Conference, Jerusalem, Israel,

June 1984

Sherman P. Fivozinsky

The Role of Computers in the Generation and Dissemination of Technical

Data, 10th International Conference on the Properties of Steam, Moscow,

USSR, September 1984

David R. Lide, Jr.

Introductory Remarks, Symposium on Standard Reference Data in Physical

Chemistry, ACS Meeting - St. Louis, MO, April 1984

David R. Lide, Jr.

Automated NBS Standard Reference Databases, American Chemical Society

National Meeting, St. Louis, MO, April 1984

Bettijoyce B. Molino

The Systems Approach: Standard Reference Databases, Northern Virginia

Chapter of the Association for Systems Management, Arlington, VA,

May 1984

Bettijoyce B. Molino

Tools for the Automated Handling of Evaluated Data, 9th International

CODATA Conference, Jerusalem, Israel, June 1984

Bettijoyce B. Molino

Why Can’t We Access More Numeric Data via Computers, National Online

Meeting, New York, NY, April 1984

John R. Rumble, Jr.

Computerized Materials Data - A Progress Report, at Computerizing Materials

Data - A Workshop for the Ground Vehicle Industry, Columbus, OH, April

1984

John R. Rumble, Jr.

Computerized Materials Data - A Progress Report, at Computerizing Materials

Data - A Workshop for the Nuclear Power Industry, Knoxville, TN, May 1984

John R. Rumble, Jr.

59
Computerized Materials Data, Materials Committee, AIAA, Palm Springs, CA,

May 1984

John R. Rumble, Jr.

Building Better Databases for Science and Technology, 9th International

CODATA Conference, Jerusalem, Israel, June 1984

John R. Rumble, Jr.

Computerizing Materials Data - A Progress Report, 9th International CODATA

Conference, Jerusalem, Israel, June 1984

John R. Rumble, Jr.

Numerical Data Bases for Materials Selection, Special Libraries Association,

New York, NY, June 1984

John R. Rumble, Jr.

Online Databases for Materials Properties, Aluminum Association Standards

Committee, Washington, DC, September 1984

John R. Rumble, Jr.

Computer Access to Materials Property Data, American Society for Metals,

Technical Awareness Committee, Detroit, MI, September 1984

John R. Rumble, Jr.

Intelligent Gateways: Database Access - Challenges and Opportunities,

1st Pittsburgh Coal Technology Conference, Pittsburgh, PA, September 1984

John R. Rumble, Jr.

Online Access to Materials Property Data, Detroit Rubber Group, American

Chemical Society, Detroit, MI, October 1984

John R. Rumble, Jr.

Comprehensive Consistent Thermodynamic Tables: A Report on Activities of

CODATA, Calorimetry Conference McMaster University, Hamilton, Ontario,

Canada, August 1984

Howard J. White, Jr.

Activities of the International Association for the Properties of Steam

Between 1979 and 1984, 10th International Conference on the Properties of

Steam, Moscow, USSR, September 1984

Howard J. White, Jr.

The Thermophysical Properties of Water and Steam, An Example of International

Cooperation, International VDI-Seminar ORC/Heat Pumps - Technology at ETH

Zurich, Switzerland, September 1984

Howard J. White, Jr.

60
Appendix F

TECHNICAL AND PROFESSIONAL COMMITTEE PARTICIPATION AND LEADERSHIP

Judith T. Calabrese

Bedford Users Group

Alice A. Dugan

NML Administrative Council

NML Women's Personnel Panel (NBS)

Sherman P. Fivozinsky

Interagency Atomic and Molecular Physics Coordinating Group

Joint Committee on Atomic and Molecular Physical Properties (JCAMP)

DOC Productivity Task Force - Information

CIS Management Board

Task Group on Accessibility and Dissemination of Data (CODATA/ICSU)

(Secretary)

AAPM Medical Physics Data Group

ASTM Committee (F4) on Medical and Surgical Materials and Devices

David R. Lide, Jr.

Council of the American Physical Society (APS)

Audit Committee, APS (Chairman)

1985 Herbert P. Broida Prize Committee, APS (Chairman)

American Institute of Physics (AIP) Publication Board

Committee on Nomenclature, ACS

Section Committee, Chemistry, AAAS

Petroleum Research Fund Advisory Board, ACS

Journal of Physical and Chemical Reference Data (Editor)

Committee on Data for Science and Technology of International Council

of Scientific Unions (Secretary General)

61
Physical Chemistry Division, IUPAC (President)

Data Base Advisory Committee, IUPAC (Secretary)

Government Review Panel for the Chemical Information System, EPA

Bettijoyce B. Mollno

Computer Users Advisory Committee (NBS)

NML Women’s Personnel Panel (NBS)

ACS Division of Chemical Information - Long Range Planning Committee

Treasurer-elect

Bedford Users Group

John R, Rumble, Jr.

ASTM Committee E-42 Surface Analysis

ASME Task Force on Materials Data for High Temperature Design and Analysis

Metal Properties Council Task Group of the National Materials Property

Data Network

Chairman - User Needs Committee

Management Board, NBS/ JCPDS-International Centre for Diffraction Data,

Cooperative Program on Crystal Data

Task Group on Incentives for Evaluators, Numerical Data Advisory Board,

NAS-NRC

Program Committee, 10th International CODATA Conference

Computerized Data Handling Subgroup, CODATA

Howard J. White, Jr.

International Association for the Properties of Steam (Executive

Secretary)

Task Group on Chemical Thermodynamic Tables (CODATA/ICSU) (Chairman)

Subcommittee on Thermodynamic Tables, Commission on Thermodynamics,

International Union of Pure and Applied Chemistry (IUPAC) (Secretary)

Engineering Sciences Data Unit Ltd. (Corresponding Member)

Research Committee on the Properties of Steam, American Society of

Mechanical Engineers (Secretary)

62
Design Institute for Physical Properties Data (AIChE)

Administrative Committee

Technical Committee (non-voting)

Liaison Committee

Data Compilation Project Advisory Committee

Electrolyte Data Project Advisory Committee

American Petroleum Institute Subcommittee on Technical Data (Advisor)

63
Appendix G

Public Law 90-396

90th Congress, H. R. 6279

July 11, 1968

an act

To provide for the collection, compilation, critical evaluation, publication, and

sale of standard reference data. Be it enacted by the Senate and House of Representatives of the United States of America in Congress assembled, DECLARATION OF POLICY Section 1. The Congress hereby finds and declares that reliable standardized scientific and technical reference data are of vital importance to the progress of the Nation's science and technology. It is therefore the policy of the Congress to make critically evaluated refer- ence data readily available to scientists, engineers, and the general

public. It is the purpose of this Act to strengthen and enhance this policy. DEFINITIONS

Sec. 2. For the purposes of this Act

(a) The term “standard reference data" means quantitative infor- mation, related to a measurable physical or chemical property of a substance or system of substances of known composition and structure, which is critically evaluated as to its reliability under section 3

of this Act.

(b) The term “Secretary” means the Secretary of Commerce.

Sec. 3. The Secretary is authorized and directed to provide or ar- range for the collection, compilation, critical evaluation, publication,

and dissemination of standard reference data. In carrying out this program, the Secretary shall, to the maximum extent practicable,

utilize the reference data services and facilities of other agencies and

instrumentalities of the Federal Government and of State and local governments, persons, firms, institutions, and associations, with their consent and in such a manner as to avoid duplication of those services and facilities. All agencies and instrumentalities of the Federal Government are encouraged to exercise their duties and functions in such manner as will assist in carrying out the purpose of this Act. This

section shall be deemed complementary to existing authority, and

nothing herein is intended to repeal, supersede, or diminish existing

authority or responsibility of any agency or instrumentality of the Federal Government.

Sec. 4. To provide for more effective integration and coordination of

standard reference data activities, the Secretary, in consultation with

other interested Federal agencies, shall prescribe and publish in the Federal Register such standards, criteria, and procedures for the preparation and publication of standard reference data as mat- be necessary

to carry out the provisions of this Act. Sec. 5. Standard reference data conforming to standards established by the Secretary may be made available and sold by the Secretary7 or by a person or agency designated by7 him. To the extent practicable

and appropriate, the prices established for such data may reflect the

cost of collection, compilation, evaluation, publication, and dissemination of the data, including administrative expenses: and the amounts

received shall be subject to the Act of March 3, 1901. as amended (15

U.S.C.271-278e).

Sec. 6. (a) Notwithstanding the limitations contained in section 8 of title 17 of the United States Code, the Secretary may secure copyright and renewal thereof on behalf of the United States as author

or proprietor in all or any part of any standard reference data which

Standard Referenoe Data Act.

82 STAT. 339

82 STAT. 340

Collection and publication of standard reference data.

Standards, etc. Publication in Federal Register.

Sale of reference data. Cost reoovery.

31 Stat. 1449; Ante , p. 34.

U. S. oopryright and renewal

rights.

61 Stat. 655; 76 Stat. 446.

64
e? st a:.

Appropriation.

Short title.

Pub. Law 90-396 - 2 - July 11, 1968

340

lie prepares or makes available under this Act, and may authorize

the reproduction and publication thereof bv others. (b) The publication or republication by tlie Government under this Act. either separately or in a public document, of any material in which

copyright is subsisting shall not be taken to cause any abridgment or annulment of the copyright or to authorize any use or appropriation

of such material without the consent of the copyright proprietor. Sec. 7. There are authorized to be appropriated to carry out this Act. $1.86 million for the fiscal year ending June 30, 1969. Notwithstanding the provisions of any other law, no appropriations for any

fiscal year may be made for the purpose of this Act after fiscal year

1969 unless previously authorized by legislation hereafter enacted by

the ('ongress. Sec. 8. This Act may be cited as the ‘‘Standard Reference Data Act.” Approved July 11, 1968.

LEGISLATIVE HISTORY:

HOUSE REPORT

SENATE REPORT

C0N3RESSI ONAL

Vol. 113 Vol. 114

No. 260 (Com. on Science end Astronautics)

No. 1230 (Com. on Commerce).

RECORD:

(1967): Aug. 14, considered end passed House.

(1958): June 13, considered end passed Senate, asended.

June 27, Reuse concurred in Senate anendnents

GPO 98-1 39

65
Appendix H

NSRDS DATA CENTERS

Alloy Phase Diagram Data Center

Dr. Kir it Bhansali

Center for Materials Science

Materials Bldg. - Room B150

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2982

Aqueous Electrolyte Data Center

Dr. David Smith-Magowan

Center for Chemical Physics

Chemistry Bldg. - Room A164

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2108

Atomic Collision Cross Section Data Center

Dr. Jean Gallagher

Joint Institute for Laboratory Astrophysics

University of Colorado

Boulder, CO 80309

Telephone: (303) 492-7801

FTS 320-3181

Atomic Energy Levels Data Center

Dr. W. C. Martin

Center for Radiation Research

Physics Bldg. - Room A167

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2011

Atomic Transition Probabilities Data Center

Dr. W. L. Wiese

Center for Radiation Research

Physics Bldg. - Room A267

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2071

66
Center for Information and Numerical Data Analysis and Synthesis

(CINDAS)

Dr. C. Y. Ho

Purdue University

CINDAS

2595 Yeager Road

West Lafayette, IN 47906

Telephone: (317) 494-6300

Direct inquiries to: Mr. W. H. Shafer

Chemical Kinetics Information Center

Dr. John T. Herron

Center for Chemical Physics

Chemistry Bldg. - Room A166

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2174

Chemical Thermodynamics Data Center

Dr. David Garvin

Center for Chemical Physics

Chemistry Bldg. - Room A158

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2773

Corrosion Data Center

Dr. Gilbert Ugiansky

Center for Materials Science

Materials Bldg. - Room B266

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2556

Crystal Data Center

Dr. A. D. Mighell

Center for Materials Science

Materials Bldg. - Room A221

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2950

67
*Dif fusion in Metals Data Center

Dr. John R. Manning

Center for Materials Science

Materials Bldg. - Room A153

National Bureau n f Standards

Gaithersburg, MD 20899

Telephone: (301) 921-3354

Fluid Mixtures Data Center

Mr. N. A. Olien

Center for Chemical Engineering

Mail Code 773.00

National Bureau of Standards

Boulder, CO 80303

Telephone: (303) 497-3257

FTS 320-3257

Fundamental Constants Data Center

Dr. Barry N. Taylor

Center for Basic Standards

Metrology Bldg. - Room B258

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2701

*Fundamental Particle Data Center

Dr. Thomas Trippe

Lawrence Berkeley Laboratory

University of California

Berkeley, CA 94720

Telephone: (415) 486-5885

Ion Kinetics and Energetics Data Center

Dr. Sharon Lias

Center for Chemical Physics

Chemistry Bldg. - Room A139

Gaithersburg, MD 20899

Telephone: (301) 921-2439

68
*Isotopes Project

Dr. Janis Dairiki

Lawrence Berkeley Laboratory

University of California

Berkeley, CA 94720

Telephone: (415) 486-6152

JANAF Thermochemical Tables

Dr. Malcolm W. Chase

Dow Chemical Company

1707 Building

Thermal Research Laboratory

Midland, MI 48640

Telephone: (517) 636-4160

Molecular Spectra Data Center

Dr. F. J. Lovas

Center for Chemical Physics

Physics Bldg. - Room B265

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2023

Molten Salts Data Center

Dr. G. J. Janz

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, NY 12181

Telephone: (518) 266-6344

National Center for Thermodynamic Data of Minerals

Dr. John L. Haas, Jr.

U.S. Geological Survey

U.S. Department of the Interior

959 National Center

Reston, VA 22092

Telephone: (703) 860-6911

Phase Diagrams for Ceramists Data Center

Dr. Lawrence P. Cook

Center for Materials Science

Materials Bldg. - Room A227

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2844

69
Photon and Charged-Particle Data Center

Dr. Martin J. Berger

Center for Radiation Research

Radiation Physics Bldg. - Room C311

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2685

Radiation Chemistry Data Center

Dr. Alberta B. Ross

University of Notre Dame

Radiation Laboratory

Notre Dame, IN 46556

Telephone: (219) 239-6527

FTS 333-8220

Thermodynamics Research Center

Dr. Kenneth R. Hall

Thermodynamics Research Center

Texas A&M University

College Station, TX 77843-3112

Telephone: (409) 845-4971

Thermodynamic Research Laboratory

Dr. Buford Smith

Department of Chemical Engineering

Washington University

St. Louis, MO 63130

Telephone: (314) 889-6011

*The Office of Standard Reference Data is not involved at the present

time in the administration or funding of these data centers but

assists in making their outputs and services known to the scientific

community.

70
U.S.

DEPARTMENT

OF

COMMERCE

National

Bureau

off

Standards

Appendix I

71
Appendix J S'

72
NBS-114A REV. 2-8CI U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET (See instructions)

1 . PUBLICATION OR

REPORT NO.

NBSIR 84-2986

2. Performing Organ. Report No, 3. Publication Date

December 1984

4. TITLE AND SUBTITLE

Technical Activities 1984

Office of Standard Reference Data

5. AUTHOR(S)

S. P. Fivozinsky, editor

6. PERFORMING ORGANIZATION (If joint or other than NBS. see instructions)

NATIONAL bureau of standards

DEPARTMENT OF COMMERCE

WASHINGTON. D.C. 20234

7. Contract/Grant No.

8 . Type of Report & Period Covered

9. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street. City. State. ZIP)

10. SUPPLEMENTARY NOTES

Document describes a computer program; SF-185, FIPS Software Summary, is attached.

11. ABSTRACT ( A 200-word or less factual summary of most significant information. If document includes a significant

bi bl iography or literature survey, mention it here)

The Office of Standard Reference Data is one of two program offices in the

National Measurement Laboratory, National Bureau of Standards. The Standard

Reference Data Program develops and disseminates databases of critically

evaluated physical, chemical, and materials properties of substances. These

databases are available through NBS and private publications, on magnetic tape,

and from online retrieval systems.

The Office of Standard Reference Data is responsible for management and

coordination of the program. Work is carried out through a decentralized

network of data centers and projects referred to as the National Standard

Reference Data System (NSRDS). This volume summarizes the activities of the

program for the year 1984.

12. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolon-. chemical data; data compilation; evaluated data; materials properties data;

numerical database; physical data; standard reference data; technical activities 1984

13. AVAILABILITY

QQ Uni imited

| | For Official Distribution. Do Not Release to NTIS

[Tj Order From Superintendent of Documents, U.S. Government Printing Office, Washington, D.C.

20402.

[)(~! Order From National Technical Information Service (NTIS), Springfield, VA. 22161

14. NO. OF

PRINTED PAGES

77

15. Price

$ 11.50

u tCOMM*